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  • 1985-1989
  • 1980-1984  (348)
  • 1980  (348)
  • Atomic, Molecular and Optical Physics  (277)
  • Life Sciences (general)
  • pharmacokinetics
Datenquelle
Materialart
Erscheinungszeitraum
  • 1985-1989
  • 1980-1984  (348)
Jahr
Schlagwörter
  • 1
    Digitale Medien
    Digitale Medien
    Metabolic effects and pharmacokinetics of intravenously administered dichloroacetate in humans (1980)
    Springer
    Diabetologia 19 (1980), S. 109-113 
    Details
    ISSN: 1432-0428
    Schlagwort(e): Dichloroacetate ; pharmacokinetics ; lactate ; lactic acidosis ; alanine ; glucose
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Dichloroacetate decreases plasma glucose, lactate, and alanine concentrations in normal and diabetic subjects, and lowers lactate concentrations and increases survival in animals with experimentally induced lactic acidosis. The relationship between these effects and plasma dichloroacetate concentrations have not been previously studied in man. Dichloroacetate (1–50 mg/kg) was infused over 30 min to 16 healthy subjects and plasma drug concentrations were followed by gas chromatography over the next 8 h. Peak plasma concentrations were linearly related to the dose (r = 0.98, p〈0.001) up to 30 mg/kg, above which 4 of 7 subjects had disproportionately high plasma drug concentrations. Nonlinear disposition was also indicated by the convex decreasing plasma elimination curves; levels declining less rapidly initially than later. At plasma concentrations below 10 μg/ml, elimination was monoexponential with a half-life of 32±11 min (mean±SD). Plasma drug clearance also decreased with doses greater than 20 mg/kg. Within 2 h of administration of the maximally effective dichloroacetate dose of 35 mg/kg, plasma lactate concentrations fell 75% below baseline and alanine fell 50% below baseline, while blood glucose was unaffected.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00421855
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  • 2
    Digitale Medien
    Digitale Medien
    Clinical pharmacokinetics and oral bioavailability of ketobemidone (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 45-50 
    Details
    ISSN: 1432-1041
    Schlagwort(e): ketobemidone ; narcotic analgesic ; N,N-dimethyl-3,3-diphenyl-1-methylallylamine chloride ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The basic pharmacokinetics and oral bioavailability of ketobemidone have been studied in 6 patients after surgery. Plasma concentrations were first determined following intravenous administration of Ketogin® 2 ml, containing ketobemidone chloride 10 mg and the spasmolytic N,N-dimethyl-3,3-diphenyl-1-methylallylamine chloride 50 mg, and then, on the second postoperative day, following oral administration of 2 tablets of Ketogin®, each containing ketobemidone chloride 5 mg and the spasmolytic agent 25 mg. The average oral bioavailability of ketobemidone was 34%±16% (SD, n=6). The mean plasma half-life of elimination (t1/2β) was about the same following oral (2.45±0.73 h; SD, n=5) as after intravenous administration (2.25±0.35 h; SD, n=6). The low oral bioavailability and rapid elimination of ketobemidone demonstrated in this study suggest that the usual dosage recommendation for oral Ketogin® (ketobemidone 5–10 mg every 6–7 h) in patients with severe pain is too low.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561676
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  • 3
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of sodium valproate in epileptic patients: Prediction of maintenance dosage by single-dose study (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 71-77 
    Details
    ISSN: 1432-1041
    Schlagwort(e): sodium valproate ; epileptic patients ; pharmacokinetics ; plasma concentration ; prediction ; maintenance dosage
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Pharmacokinetic analysis of the plasma valproic acid concentration-time course, following a single oral dose (600 mg) of sodium valproate, was performed in 20 epileptic patients as an aid to the prediction of a proper chronic dosage regimen. A simple one-compartment model was found inadequate to describe the drug concentration-time course in 15 of the 20 patients studied. The average elimination (β phase) half-life of 9 h was shorter than that previously reported in healthy subjects. The latter observation and the wide variation in plasma valproic acid clearance observed between patients (0.09–0.53 ml/kg/min) may have been related to its altered disposition by concomitant anticonvulsant therapy. Sodium valproate maintenance therapy, determined by single-dose pharmacokinetic prediction of steady-state plasma valproic acid levels, did not require dosage adjustment because of unwanted effects. However, the occurrence of drug-related adverse events led to dosage reduction in 4 of 9 patients whose chronic therapy was not pharmacokinetically predicted. Moreover, the pharmacokinetic variability demonstrated for sodium valproate by patients on multiple therapy, whose chronic sodium valproate therapy was pharmacokinetically predicted, indicates the value of monitoring plasma valproic acid levels for the regulation of anticonvulsant therapy.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561679
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  • 4
    Digitale Medien
    Digitale Medien
    Metabolic and haemodynamic effects and pharmacokinetics of a new selective beta1-adrenoceptor agonist, prenalterol, in man (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 81-86 
    Details
    ISSN: 1432-1041
    Schlagwort(e): prenalterol ; beta1-adrenoceptor agonist ; metabolic effects ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The metabolic and haemodynamic effects of three intravenous doses (0.5, 1.0 and 4.0 mg) of prenalterol, a selective β1-adrenoceptor agonist, were studied in 10 healthy male subjects. Plasma levels of prenalterol during the experiments were related to the haemodynamic effects. Prenalterol induced a dose-dependent increase in systolic blood pressure and heart rate. The maximal effects amounted to about 30 mm Hg and 15 beats/min, respectively, after the highest dose (4.0 mg). The diastolic blood pressure fell by a maximum of about 15 mm Hg. The effect of prenalterol on systolic blood pressure and heart rate persisted for about 3 h after the end of the last infusion, whereas that on diastolic blood pressure only lasted for 60 min. Compared with placebo, there was a moderate increase in plasma FFA and glycerol. A small rise in insulin level was also recorded, but no significant change was seen in other metabolic variables — triglycerides, glucose, lactate, pyruvate. Serum potassium tended to decrease and serum sodium was unchanged. The initial distribution of prenalterol was rapid (half-life 7 min) and the overall elimination rate corresponded to a plasma half-life of 2 h. A linear relationship was found between the plasma level of prenalterol and its effects on systolic blood pressure and heart rate.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00562614
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  • 5
    Digitale Medien
    Digitale Medien
    Pharmacokinetic and clinical observations on prolonged administration of flunitrazepam (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 189-196 
    Details
    ISSN: 1432-1041
    Schlagwort(e): flunitrazepam ; prolonged administration ; pharmacokinetics ; clinical observations ; sleep parameters
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Eight patients were given flunitrazepam 2 mg orally, once daily for 28 consecutive days. The time-course of the plasma concentration of unchanged flunitrazepam and its principal metabolites were studied in detail after the first and last doses. Additional blood samples were collected immediately before administration of the tablet on days 4, 7, 11, 14, 18, 21 and 25. Clinically there were no changes during the trial period in the onset of sleep, duration of sleep, depth of sleep measured as number of spontaneous awakenings, or in the patients' condition on awakening. The time-course of the plasma concentration of flunitrazepam could be described by a three-compartment model, assuming that the rate constants remained unchanged during treatment. Maximal plasma concentrations of unchanged flunitrazepam, found two hours after intake, reached 10–15 ng/ml after the first and 15–20 ng/ml after the last dose. The β-half-life was found to be between 20 and 36 h.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561899
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  • 6
    Digitale Medien
    Digitale Medien
    Comparative bioavailability of disopyramide after multiple dosing with standard capsules and controlled-release tablets (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 209-213 
    Details
    ISSN: 1432-1041
    Schlagwort(e): disopyramide ; bioavailability ; controlled-release tablets ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Plasma concentrations and bioavailability of disopyramide following repeated administration of standard capsules and controlled-release tablets have been compared. Ten patients were randomized into two groups; Group I received disopyramide capsules 150 mg every 6 h for five days and subsequently disopyramide controlled-release tablets 300 mg every 12 h for further five days. Group II received the same preparations in the reverse order. There was a more rapid rise in disopyramide concentration after the capsules: the maximum of 10.7±0.6 µmol/l (mean ± SEM) was reached within 1.8±0.4 h as compared to 10.6±0.4 µmol/l within 4.0±0.3 h after the controlled-release tablets. No significant difference in the fluctuations in individual plasma concentrations during each dose interval at steady state were observed after ordinary capsules compared to controlled-release tablets. The extent of bioavailability was the same. Eight patients reported some side-effects during the capsule period and nine during the controlled-release tablet period.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561902
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  • 7
    Digitale Medien
    Digitale Medien
    Systemic availability of orally administered L-dopa in the elderly Parkinsonian patient (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 215-221 
    Details
    ISSN: 1432-1041
    Schlagwort(e): L-dopa ; elderly ; pharmacokinetics ; bioavailability
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Previous studies have suggested that the absorption of L-dopa in the elderly Parkinsonian patient might be unusually efficient. In the present investigation, the systemic availability of L-dopa was examined in 5 elderly Parkinsonian patients (mean age=77 years) and 6 young, healthy volunteers (mean age=26 years) following a single oral 300 mg dose of L-dopa. Quantitation of plasma levels of intact L-dopa was effected by ion-exchange column chromatography and spectrofluorimetry. The L-dopa plasma concentration-time profiles obtained confirmed the considerable intersubject variability in the absorption of L-dopa previously reported in the literature. Maximum plasma concentrations of L-dopa generally occurred within 60 min of administration of the dose. The existence of more than one plasma peak of L-dopa concentration was displayed in 45% of the subjects studied. This characteristic was not confined exclusively to either subject group. There was a significantly larger (P〈0.02) area under the plasma L-dopa concentration-time curve (AUC o ∞ ) in the elderly Parkinsonian patients (mean=234.69 µg · min/ml; SD=84.70) compared to the young, healthy volunteers (mean=82.33 µg · min/ml; SD=31.00). A significant (P〈0.01) correlation existed between AUC o ∞ and age (r=0.7970; n=11) among the subjects studied. The apparent elimination phase plasma half-life of L-dopa in the elderly Parkinsonian patients (mean=66.0 min; SD=11.1) was not significantly different to that observed in the young, healthy volunteers (mean=74.0 min; SD=18.1). These results suggest that there may be an age-related alteration to the disposition of orally administered L-dopa in the elderly Parkinsonian patient.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561903
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  • 8
    Digitale Medien
    Digitale Medien
    Altered prazosin pharmacokinetics in congestive heart failure (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 425-428 
    Details
    ISSN: 1432-1041
    Schlagwort(e): prazosin ; congestive heart failure ; pharmacokinetics ; oral dose ; comparison with healthy volunteers
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of prazosin (Minipress®) were studied in nine patients with NYHA Class 3 or 4 congestive heart failure and in five healthy controls. After a single 5 mg oral dose, plasma concentrations of prazosin, as reflected in the area under the plasma concentration-time curve (AUC) and prazosin plasma half-life, were approximately double in the patients in comparison to the control group. Reduction in hepatic blood flow, altered gastrointestinal absorption of the drug or diminished intrinsic hepatic metabolic activity in the patient group may have contributed to the observed changes in prazosin disposition. The finding of higher prazosin plasma concentrations in patients with refractory heart failure demonstrates the need for close monitoring of these individuals following administration of the drug in the treatment of chronic congestive heart failure.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00570159
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  • 9
    Digitale Medien
    Digitale Medien
    Placental transfer of pethidine and norpethidine and their pharmacokinetics in the newborn (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 25-30 
    Details
    ISSN: 1432-1041
    Schlagwort(e): pethidine ; norpethidine ; placental transfer ; pharmacokinetics ; newborns
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The literature data available on pethidine and norpethidine kinetics in women in labour and in their newborns is reviewed and compared with recent personal observations. In pregnant women the apparent blood half-life of pethidine is not different from that in healthy controls, however, apparent volume of distribution and total body clearance are reduced. Norpethidine blood levels are measurable after 10–20 min and tend to increase with time. The amount of drug transferred to the foetus is clearly linked to the dose administered to the mother, the dosing-delivery interval and to the metabolic capability of the mother. An equilibrium between maternal and umbilical venous blood is reached 2–3 h after dosing for pethidine and later for norpethidine. In the neonate, the apparent pethidine half-life is 2 to 7 times longer than in adults with values ranging from 7 to 32 h. Norpethidine is actively formed in the newborn with peak blood levels at 12–36 h and an apparent blood half-life of 20–36 h. At the doses usually recommended blood concentrations at birth are frequently higher than those required for analgesia and close to or within toxic ranges. An effort toward a more individualized dosage as well as toward a better understanding of the possible role of norpethidine with regard to adverse effects is needed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561475
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  • 10
    Digitale Medien
    Digitale Medien
    Disposition and pharmacodynamics of diuretics and antihypertensive agents in renal disease (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 109-116 
    Details
    ISSN: 1432-1041
    Schlagwort(e): diuretics ; antihypertensive agents ; renal disease ; dispositon ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacodynamic actions and disposition of diuretic and antihypertensive agents may be significantly modified in subjects with renal disease. Most studies on this question have dealt with alterations in the elimination kinetics of these drugs and, while they generate descriptive data, minimal insight about changes in dose-response relationships or mechanisms of drug action are provided by such investigations. Several basic principles which may serve as useful guidelines in determining how renal failure will influence the response to drugs have been considered. They include the following: degree of renal malfunction, intrinsic toxicity of the drug, alternative pathways for drug metabolism and elimination, elimination pharmacokinetics and dose-response characteristics. Several classes of diuretic agents (thiazides, furosemide) and antihypertensive drugs (hydralazine, methyldopa, propranolol, prazosin, and clonidine) have been used as models to define how basic knowledge of renal and non-renal pathways for elimination of drugs and their pharmacodynamic actions may assist in establishing rational therapeutic regimens for these agents in patients with renal failure.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561487
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  • 11
    Digitale Medien
    Digitale Medien
    Influence of cimetidine on the pharmacokinetics of desmethyldiazepam and oxazepam (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 517-520 
    Details
    ISSN: 1432-1041
    Schlagwort(e): desmethyldiazepam ; oxazepam ; cimetidine ; hepatic elimination ; pharmacokinetics ; interaction
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of single oral doses of desmethyldiazepam 20 mg or oxazepam 50 mg were studied in 5 healthy volunteers under controlled conditions, before and following a 24 h pretreatment with cimetidine 200 mg×5. Cimetidine significantly impaired (p=0.03) the elimination of desmethyldiazepam, as shown prolongation of its elimination half-life from 51.7±21.9 h to 72.6±39.4 h (mean ± SD), and a decrease in total plasma clearance from 12.0±2.7 ml/min to 8.6±3.3 ml/min. The disposition of oxazepam was not affected. From these results, and recently published data on diazepam and chlordiazepoxide, it is concluded that cimetidine impairs the hepatic elimination of those benzodiazepines which are metabolized by phase I reactions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00874666
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  • 12
    Digitale Medien
    Digitale Medien
    The pharmacokinetics of intravenous and oral sulpiride in healthy human subjects (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 385-391 
    Details
    ISSN: 1432-1041
    Schlagwort(e): sulpiride ; pharmacokinetics ; serum clearance ; renal clearance ; bioavailability ; healthy volunteers
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of sulpiride was studied in 6 healthy volunteers after intravenous and oral (tablets) administration of 100 mg. An open two- and in two subjects a three-compartment model was applied following intravenous administration. The average total distribution volume during the terminal slope was 2.72±0.66 l/kg and total systemic clearance was 415±84 ml/min. The serum half-life of the terminal slope following intravenous administration averaged 5.3 h (range 3.7–7.1 h) according to the two-compartment model. In two subjects the half-lives were 11.0 and 13.9 h when the three-compartment model was applied. Determination of urinary excretion rates of unchanged sulpiride indicated a half-life of 7.15 h. Following intravenous administration, 70±9% of the dose was recovered unchanged in urine within 36 h; the mean renal clearance was 310±91 ml/min. Sulpiride was absorbed slowly, with peak concentrations appearing between 3 and 6 h after oral administration. The recovery of unchanged drug in urine following oral administration was 15±5% of the dose, with a mean renal clearance of 223±47 ml/min. The bioavailability determined from combined plasma and urine data was only 27±9%. The low bioavailability was probably due to incomplete absorption.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00558453
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  • 13
    Digitale Medien
    Digitale Medien
    Clinical pharmacokinetics of alcuronium chloride in man (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 449-457 
    Details
    ISSN: 1432-1041
    Schlagwort(e): alcuronium ; single dose ; multiple dose ; plasma levels ; neuromuscular response ; pharmacokinetics ; anaesthesia
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetic behaviour of alcuronium is described for nineteen patients undergoing anaesthesia for elective surgery. Eleven patients received a single bolus intravenous dose of 0.25 mg/kg, while 8 patients required additional doses of 0.125 mg/kg. A two-compartment open model was found to describe adequately both the single dose and multiple dose data for the majority of patients. No significant differences were found in the model-independent pharmacokinetic parameters between the single and multiple dose studies. Mean values for the pooled data for the half-life (t1/2β), apparent volume of distribution (Vdβ), volume of distribution at steady-state (Vdss), volume of the central compartment (Vc) and plasma clearance (Clp) were 198.75 min, 24.261, 20.891, 8.181 and 90.22 ml/min respectively. Evoked muscle twitch response was monitored in 17 of the patients to assess the degree of relaxant blockade. The bolus dose of alcuronium produced complete block in 9 patients and between 95 and 99% block in the remainder. The time of onset to maximum block ranged from 3 to 30 min with the concurrently measured plasma levels of alcuronium being 0.79 to 2.25 µg/ml. The time taken following bolus administration to 5% recovery (95% paralysis) was a mean of 42 min and the corresponding mean alcuronium plasma concentration was 0.78 µg/ml.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00570163
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  • 14
    Digitale Medien
    Digitale Medien
    Pharmacokinetics and dosage of digoxin in neonates and infants (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 69-74 
    Details
    ISSN: 1432-1041
    Schlagwort(e): digoxin ; neonates ; infants ; pharmacokinetics ; dosage schedules
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary As a therapeutic principle, a disease should be treated with the lowest effective dose of a drug. Accumulating information indicates that satisfactory contractile response of the myocardium is produced in young paediatric patients by doses of digoxin below existing recommendations. In addition, toxicity appears to be more frequent in neonates and infants treated with digoxin than previously thought. Therefore, dose calculations have been performed, based on pharmacokinetic parameters, with the aim of reaching and maintaining an average serum concentration of the glycoside of 2 nmol/l. This level is common in infants (〉1 month of age) during digoxin maintenance therapy and its adequacy is well supported by experience from adult cardiac patients. The calculations show that although current dosage schedules maintain the desired digoxin serum level in infants, they are often excessive for digitalization purposes. In neonates, the prevailing schemes do not sufficiently consider the immature state of the eliminating organs. Overdigitalization could therefore easily occur and continue in these patients, particularly in the premature newborns. This is in agreement with toxicity reports in the literature. The calculated doses should be less hazardous by being better adapted to the eliminating capacity of the various paediatric age-groups.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561481
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  • 15
    Digitale Medien
    Digitale Medien
    Inhibition by idrocilamide of the disposition of caffeine (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 37-43 
    Details
    ISSN: 1432-1041
    Schlagwort(e): caffeine ; idrocilamide ; xanthine derivatives ; inhibition of metabolism ; neuropsychiatric side effects ; pharmacokinetics ; healthy man
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of caffeine are greatly altered by concomitant administration of idrocilamide. In four healthy volunteers id rocilamide inhibited the biotransformation of caffeine and increased its half-life nine times. The untoward neuropsychiatric effects of idrocilamide are the consequence of abnormal accumulation of caffeine in regular consumers of caffeine-containing foods and beverages.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561675
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  • 16
    Digitale Medien
    Digitale Medien
    Bromocriptine concentration in saliva and plasma after long-term treatment of patients with Parkinson's disease (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 171-174 
    Details
    ISSN: 1432-1041
    Schlagwort(e): bromocriptine ; Parkinson's disease ; plasma level ; salivary level ; protein binding ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Salivary and plasma concentrations of bromocriptine (BCT), a dopamine agonist, were measured by gas chromatography in four patients with Parkinson's disease. All the patients had been on mono-therapy with BCT for years, and during the 3 weeks prior to the investigation they received constant but individually different dosage regimens. Paired samples of pure, parotid, serous saliva and of blood were collected hourly during one eight hour dose interval. The concentrations of BCT in saliva were very low and there was a ten-fold range in the areas under the salivary and plasma concentration/time curves. It is concluded that in clinical practice measurement of BCT in saliva is not suitable for exact estimation of the plasma concentration of BCT. Using the measured salivary pH and the plasma BCT concentration, calculations based on the Henderson-Hasselbalch equation showed that the assumption of about 99% plasma protein binding of BCT best fited the observed concentrations of BCT in saliva.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561586
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  • 17
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of sotalol after chronic administration to patients with renal insufficiency (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 321-326 
    Details
    ISSN: 1432-1041
    Schlagwort(e): sotalol ; hypertension ; renal impairment ; chronic administration ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Ten hypertensive patients with moderate to severe impairment of renal function were treated with sotalol for 5 to 10 weeks (average 6.4 weeks). Dosage was individually titrated (range 80 to 480 mg daily). The drug was given once daily in the morning. In eight patients blood pressure was satisfactorily controlled. Higher steady-state levels were observed than have been reported after similar doses in patients with normal renal function. The apparent first-order elimination rate constant and plasma clearance were significantly correlated with glomerular filtration rate. For an anuric patient, serum half-life was calculated to be 69 h. In relation to the raised plasma levels, side effects were uncommon. Since sotalol is excreted predominantly via the kidney, therapy in patients with impaired renal function should start with a low dose and any increase in dosage should be made carefully. As the anti-hypertensive effect does not appear to be correlated with the plasma level or with tolerance, adjustment of dose should be based on clinical response.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561389
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  • 18
    Digitale Medien
    Digitale Medien
    Effectiveness and pharmacokinetics of indomethacin in premature newborns with patent ductus arteriosus (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 83-88 
    Details
    ISSN: 1432-1041
    Schlagwort(e): patent ductus arteriosus ; indomethacin ; premature newborns ; pharmacokinetics ; side effects
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary A review of the published data on pharmacological closure of PDA in premature newborns shows that doses of 0.2 mg/kg indomethacin are less successful when given enterally (18 to 85% closure) than when given intravenously (88 to 90% closure). The elimination half-life is markedly prolonged in premature newborns compared to adults but there are wide differences between the patients and some discrepancies between mean values reported by various authors. The present study compares clinical and pharmacological results obtained in two groups of low birth weight infants with symptomatic PDA and treated with 0.2 mg/kg indomethacin: 7 patients treated enterally (group A) and 11 patients treated intravenously (group B). Permanent closure of the ductus was observed in 4 cases in group A and in 9 cases in group B. Transient closure was observed twice in each group. Of a total of 18 infants, 15 were saved (83%). One baby treated with indomethacin in spite of preexisting oliguria died from persistent anuria. Indomethacin plasma levels were measured by gas chromatography. The mean elimination half-life of the drug in group A (40.3±12.2 h) did not differ from that in group B (33.9±11.7 h). The apparent plasma half-life appears to be inversely correlated with gestational age (r=0.66,p〈0.05). No relationship between peak plasma levels and ductal closure was established, but a significant difference was found for area under the curve (0 to 24 h) between patients in whom a permanent closure was obtained and those in whom the closure was either transient or absent.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561483
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  • 19
    Digitale Medien
    Digitale Medien
    Nortriptyline therapy in elderly patients: Dosage prediction after single dose pharmacokinetic study (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 147-150 
    Details
    ISSN: 1432-1041
    Schlagwort(e): antidepressant ; geriatric ; nortriptyline ; pharmacokinetics ; prediction
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Sixteen depressed elderly patients in hospital (mean age 81 years) received a single oral dose of nortriptyline prior to commencing treatment with this drug. Plasma nortriptyline measurements after the single dose were used to calculate the plasma drug clearance and to predict the daily dose required for each patient to achieve a steady-state concentration within the suggested therapeutic range of 50–150 µg·l−1. Using these dosage regimes, the mean observed steady-state concentration showed a significant correlation with the predicted values (r=0.71, p〈0.002). All patients had steady-state concentrations within or very close to this suggested range (mean 106, range 38–157 µg·l−1). Use of the prediction test can prevent the development of toxic plasma concentrations and enhance the possibility of therapeutic success. Our findings suggest that a safe starting dose of nortriptyline for the elderly is 30 mg per day.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561582
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  • 20
    Digitale Medien
    Digitale Medien
    Comparative in vitro effects and in vivo kinetics of antithyroid drugs (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 295-299 
    Details
    ISSN: 1432-1041
    Schlagwort(e): propylthiouraci ; propranolol ; carbimazole ; methimazole ; comparative activity ; pharmacokinetics ; bioactivation ; thyroid peroxidase inhibition
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The in vitro effects of equimolar concentrations (0.1, 0.33 and 1.0 mmol/l) of carbimazole, methimazole, propylthiouracil and propranolol on thyroid peroxidase activity were studied on thyroid tissue specimens obtained from euthyroid patients undergoing parathyroidectomy. In addition, the in vivo kinetics of methimazole following single dose administration (60 mg) of carbimazole and of methimazole itself were examined in 11 healthy volunteers using high-pressure liquid chromatography to measure serum methimazole. The in vitro studies were carried out at pH 6, to avoid alkaline hydrolysis of carbimazole to methimazole. Under these conditions, methimazole strongly inhibited thyroid peroxidase. Propylthiouracil had a less pronounced inhibitory effect, and carbimazole was almost and propranolol was entirely inactive. The in vivo kinetics of methimazole showed a large interindividual variation. Within individuals, there was no significant difference in the half-life or time to peak concentration of methimazole following administration of carbimazole and methimazole, respectively. However, the peak concentration and area under the curve of methimazole were significantly greater after administration of methimazole itself than after administration of carbimazole. Assuming similar bioavailability, this difference could be related to the difference in molecular weight between carbimazole and methimazole. It appears that, in man, methimazole is the most active of antithyroid agents currently available, that carbimazole is essentially inactive per se but is bioactivated to methimazole, and that carbimazole offers neither dynamic nor kinetic advantages over methimazole.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00625803
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  • 21
    Digitale Medien
    Digitale Medien
    Time course of blood pressure, pulse rate, plasma renin and metoprolol during treatment of hypertensive patients (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 321-328 
    Details
    ISSN: 1432-1041
    Schlagwort(e): metoprolol ; hypertension ; pharmacokinetics ; plasma renin ; blood pressure effects
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Eleven patients were treated for essential hypertension with metoprolol (Selokén®) for more than three months. The time course of changes in blood pressure, pulse rate and plasma renin activity was studied during treatment with an oral maintenance dose of 100 mg twice daily. Significant decreases in pulse rate, diastolic blood pressure and plasma renin activity were observed even after the first dose. The plasma concentration of metoprolol reached equilibrium after the second dose. After the third dose there was no further significant change in blood pressure. There was a significant correlation (p〈0.001) between the initial (after three doses) and final (after 〉90days) effect of metoprolol on blood pressure (r=0.86 and 0.91 for systolic and diastolic blood pressure change, respectively).
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00558443
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  • 22
    Digitale Medien
    Digitale Medien
    Influence of food intake on the absorption and effect of glipizide in diabetics and in healthy subjects (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 279-283 
    Details
    ISSN: 1432-1041
    Schlagwort(e): glipizide ; diabetes ; food intake ; blood glucose ; blood insulin ; pharmacodynamics ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The influence of a standardized breakfast on the single dose (5 mg) kinetics and effects of glipizide was examined in 9 healthy volunteers and in 14 diabetics not previously exposed to a sulfonylurea. In the volunteers, glipizide caused an increase in plasma insulin and a reduction in blood glucose both during continued fasting and when the drug was taken with the breakfast. Food intake did not influence the peak concentration, the elimination half-life or the bioavailability of the drug. However, food intake significantly delayed the absorption of glipizide by about 0.5 h. In the patients, glipizide produced a significant increase in plasma insulin and a significant diminution of the rise in blood glucose in response to the meal. Starting at breakfast and for 45 min thereafter serum glipizide concentrations were significantly higher when the drug was taken 0.5 h before the meal, than when ingested concurrently with it. With the former treatment, the increase in plasma insulin occurred earlier and the blood glucose reduction was pronouncedly greater than with the latter treatment. As the absorption of glipizide may be delayed by concurrent breakfast, this may help to explain, why the administration of glipizide 0.5 h before breakfast led to a more appropriate relation between the serum concentration of the drug and the metabolic impact of the meal, thereby promoting more appropriate insulin release and better glucose disposition than after concurrent intake of the drug and breakfast.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00563012
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  • 23
    Digitale Medien
    Digitale Medien
    Disposition of dibekacin in patients undergoing haemodialysis (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 347-350 
    Details
    ISSN: 1432-1041
    Schlagwort(e): dibekacin ; renal failure ; dialysis ; pharmacokinetics ; microbiological assay ; dosage regimen
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of Dibekacin were studied in 10 patients with terminal renal impairment (creatinine clearance 〈5 ml/min) undergoing haemodialysis sessions lasting 4 h. The dialyzers were either the Gambro Lundia Major 13.5 or the Ultra Flo II 1.4., and the patients were divided into two groups according to the dialyzer used. Blood flow varied between 250 and 280 ml/min and dialyzate flow between 450 and 600 ml/min. All patients received a single i. v. dose of Dibekacin 1.5 mg/kg at the beginning of the dialysis session. The concentration of the antibiotic at the input and the output of the dialyzer were determined microbiologically by a plate diffusion method usingB. subtilis as the test organism. The intravenously administered antibiotic followed an open two-compartment kinetic model. The type of dialyzer used did not influence the dialysis of Dibekacin. Haemodialysis significantly increased the elimination rate of the antibiotic with respect to the interdialysis periods. The plasma half-life in the slow disposition phase fell from 30 h in the interdialysis period to 4.0 h during dialysis sessions. From the calculated pharmacokinetic parameters, a dosage regimen for this kind of patient is proposed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561393
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  • 24
    Digitale Medien
    Digitale Medien
    Haemodynamic effects, plasma concentrations and tolerance of orally administered prenalterol in man (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 383-390 
    Details
    ISSN: 1432-1041
    Schlagwort(e): prenalterol ; oxprenolol ; haemodynamics ; pharmacokinetics ; inotropic effects ; side effects ; tolerance
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Prenalterol was studied in six healthy volunteers given single oral doses of 2.5, 5 and 10 mg and placebo. It displayed a distinct positive inotropic action, manifested as a dose-related reduction of 16.5–27.2 msec in the pre-ejection period (PEPc; systolic time-intervals), and an increase of 4.2–5.9 Ω/sec2 in the Heather index (impedance cardiography). There was also a dose-related increase of 17.6–34.0 mmHg in systolic blood pressure, whereas diastolic pressure showed a slight, transient decrease, not related to the dose given. Heart rate rose by 5–12 beats/min. Stroke volume, as determined by impedance cardiography, increased by 24.2–28.5 ml at all three dose-levels. The effects of the drug developed rapidly, reaching their maximum within 30–60 min and lasting for about 4 h. The time-course of the effects corresponded to the plasma concentrations of the drug. The increases in systolic pressure and contractility were linearly correlated with the plasma concentrations (r=0.8−0.9,p〈0.001). The activity of prenalterol was also tested in the same volunteers after blockade of β-receptors with oxprenolol 80 mg. Under these conditions, oral doses of 25, 50 and 100 mg produced effects similar to or slightly less marked than those recorded after doses ten times lower in the absence of β-blockade. In a further 10 healthy volunteers, in whom tolerance to prenalterol was studied by repeated administration for 10 days of 5 mg four times daily, no change in blood chemistry, haematological parameters or urine values was found. The positive inotropic effect of a single oral dose of prenalterol 5 mg was also demonstrated by reference to the systolic time-intervals and the echocardiogram, in six patients with chronic heart failure, five of whom were digitalized. Prenalterol did not give rise to premature concentrations or other arrhythmias. The only untoward effect definitely attributable to the drug was palpitation, which was dose-related and as a rule was not unduly distressing; in one volunteer, however, the palpitations were unbearable. Prenalterol is a cardiostimulant agent with no direct effect on the peripheral circulation. On the basis of its pharmacological activity, it might well be of therapeutic benefit in all conditions in which an improvement in the pumping efficiency of the heart is required.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00636789
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  • 25
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of ketoprofen following single oral, intramuscular and rectal doses and after repeated oral administration (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 407-414 
    Details
    ISSN: 1432-1041
    Schlagwort(e): ketoprofen ; pharmacokinetics ; relative bioavailability ; single doses ; repeated doses ; prediction of kinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of ketoprofen was studied in the same healthy subjects after single oral, intramuscular and rectal doses, and after repeated oral administration. No significant difference in the mean t1/2 (1.13–1.27 h) was observed after the different modes of administration. The mean [AUC] 0 ∞ after rectal administration of a suppository showed the minimum significant difference (p〈0.05) from that after oral administration of the capsule. The apparent volume of distribution (Vd/F) was approximately 10–15% of body weight. The renal contribution (mean, 0.10–0.15 ml/min/kg) to the plasma clearance of free ketoprofen was assumed to be, at most, 8.3–12.9%. The projected cumulative excretion of total (free plus conjugated) ketoprofen via urine exceeded 63–75% of the dose, of which approximately 90% was ketoprofen glucuronide. A mean of 71–96% and 73–93% of the oral capsule was estimated to be systemically available after administration of the intramuscular preparation and rectal suppository, respectively. In four of seven subjects, CPK concentration was elevated after the intramuscular injection. The mean steady-state concentration of ketoprofen in plasma ranged from 0.43 to 5.62 µg/ml after the final dose of a 50 mg q.i.d. regimen. The disposition data and plasma levels observed at steady-state were in agreement with those predicted from the single oral dose study. The accumulation ratio was 1.08±0.08. The results suggest that the rectal suppository can be recommended as an extravascular mode of administration of this drug.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00636794
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  • 26
    Digitale Medien
    Digitale Medien
    A single and multiple dose pharmacokinetic and pharmacodynamic comparison of conventional and slow-release metoprolol (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 87-92 
    Details
    ISSN: 1432-1041
    Schlagwort(e): beta-blocker ; metoprolol ; slow-release formulation ; multiple dosing ; blood pressure ; heart rate ; pharmacokinetics ; healthy volunteers
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Pharmacokinetic and pharmacodynamic profiles for metoprolol have been measured in six healthy volunteers after single and multiple dosing with 100 mg conventional formulation twice daily and 200 mg slow-release formulation once daily. Both multidose regimes produced measurable predosing plasma concentrations of metoprolol. The plasma concentrations on the eighth day were greater than predicted by the single-dose data as indicated by the comparison of the total areas under the curve for the single dose and the dosage interval areas during multiple dosing. This increase may be associated with a change in the bioavailability and/or clearance of the drug and is currently being investigated. The peak concentrations for the two regimens were comparable but the times to peak with the slow-release regimen were significantly delayed. Both regimes produced significant beta-blocking effects over 24 h during multiple dosing, the reductions in exercise heart rate at 0 and 24 h on the eighth day corresponding to more than 20% of the maximum effect. Resting pulse rates and blood pressures were affected to a similar extent by the two regimens but neither significantly altered respiratory peak flow rates. The effects during multiple dosing were generally greater than those after a single dose and appeared to follow a more consistent trend. This observation, together with those for the plasma level data on the eighth day, illustrate the importance of performing multiple-dose studies in assessing beta-blocking drugs.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00562615
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  • 27
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of zimelidine (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 111-116 
    Details
    ISSN: 1432-1041
    Schlagwort(e): zimelidine ; norzimelidine ; antidepressants ; pharmacokinetics ; bioavailability
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The systemic availability of a new antidepressant, zimelidine, and of its pharmacologically active metabolite, norzimelidine, was studied in six healthy male volunteers. Three single doses of zimelidine (25 mg and 100 mg orally and 25 mg i.v.) and two single doses of norzimelidine (25 mg orally and i. v.) were given to each volunteer allowing at least seven days between administrations. Plasma concentrations of zimelidine and norzimelidine were determined in serial blood samples by HPLC. Following oral zimelidine peak plasma concentrations of the metabolite were attained about 3 h after dosing. Oral administration of norzimelidine itself resulted in a plasma concentration profile for this compound that was similar to that observed after oral zimelidine. Utilising the plasma concentration data following intravenous infusion of each compound, the elimination half-lives for zimelidine and norzimelidine were calculated to be 5.1 h (range 4.3–6.0) and 15.5 h (range 10.6–22.9) respectively. The total body clearances of the 2 compounds were similar at 0.52 l · min−1 (range 0.26–0.70) for zimelidine and 0.56 l · min−1 (range 0.28–0.83) for norzimelidine. The substantially longer elimination half-life of norzimelidine was apparently the result of a larger volume of distribution (9.4 l · kg−1; range 7.8–11.4) for this metabolite, as compared to zimelidine (3.21 · kg−1; range 1.6–4.9). The calculated bioavailability of zimelidine was 26% (range 9.1–39) after the 25 mg oral dose, and 29% (range 14–46) after the 100 mg dose. The bioavailability of norzimelidine was 66% (range 36–91). However, oral administration of zimelidine resulted in as much or more norzimelidine reaching the systemic circulation, as the oral administration of norzimelidine itself. This is important as a large part of the activity of the drug may be due to the metabolite.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00562618
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  • 28
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of naproxen in subjects with normal and impaired renal function (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 263-268 
    Details
    ISSN: 1432-1041
    Schlagwort(e): naproxen ; renal insufficiency ; metabolism ; protein binding ; single dose ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of naproxen after a single oral dose of 250 mg has been studied in 8 subjects with normal renal function and 16 patients with varying degrees of chronic renal insufficiency. Unchanged naproxen and its main unconjugated metabolite, 6-0-desmethylnaproxen, were determined fluorometrically in serum. In healthy subjects the elimination half-life of naproxen was 17.7± 3.0 h (mean±SD) and it was not significantly prolonged in patients with renal failure (18.1±5.3) h. No accumulation of naproxen in serum occurred in uraemic patients. On the contrary, serum drug levels were slightly but significantly lower in patients with severe renal failure. The total body clearance and apparent volume of distribution of naproxen were significantly increased in this group of patients. Decreased binding of naproxen to serum proteins was observed in patients with renal failure. The apparent half-life of desmethylnaproxen was of the same order of magnitude as that of naproxen (18.6± 4.4 h), and was also independent of renal function. A good correlation was found between the area under the curve (AUC), the peak concentration of the metabolite and the serum creatinine concentration. These observations suggest increased metabolism and an increased apparent volume of distribution of naproxen in severe renal failure, probably caused by decreased serum protein binding of the drug. However, it is proposed that in naproxen therapy no adjustment of the dosage regimen is necessary in patients with impaired renal function.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00563009
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  • 29
    Digitale Medien
    Digitale Medien
    Pharmacokinetic of 2-(p-methylallylaminophenyl) propionic acid, alminoprofene, in man after single and multiple oral doses (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 419-422 
    Details
    ISSN: 1432-1041
    Schlagwort(e): alminoprofene ; antalgic ; pharmacokinetics ; single dose ; multiple doses
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary 2-(p-methylallylaminophenyl) propionic acid, alminoprofene (INN), a new antalgic drug, was administered orally to men as a single (300 mg) and multiple doses (300 mg three times daily). Plasma and urine concentrations of alminoprofene were determined by gas-liquid chromatography. After the single oral dose, the peak plasma level (36.2 to 41.5 mg/l) was reached within 0.5–1.5 h. The biological half-life ranged from 2.5 to 3.2 h. During chronic administration of alminoprofene, steady-state equilibrium quilibrium was etablished within 24 h. The urinary excretion of alminoprofene as unchanged product and as glucuronide was very important.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00636796
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  • 30
    Digitale Medien
    Digitale Medien
    Pharmacokinetics and oral bioavailability of pyridostigmine in man (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 423-428 
    Details
    ISSN: 1432-1041
    Schlagwort(e): pyridostigmine ; myasthenia gravis ; pharmacokinetics ; bioavailability ; plasma levels
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of pyridostigmine was evaluated after intravenous injection in two healthy male volunteers and after oral administration to five subjects. Plasma concentrations of pyridostigmine were determined after ion pair extraction from plasma and analysis by gas chromatography — mass spectrometry with chemical ionization, using d6-pyridostigmine as internal standard. Degradation of pyridostigmine in vitro was compensated for by use of the deuterated internal standard and by rapid cooling and separation of plasma after blood sampling. After intravenous administration of pyridostigmine 2.5 mg the plasma elimination half-life was 1.52 h, the volume of distribution was 1.43 l/kg and the plasma clearance 0.65 l/kg × h. The pharmacokinetic constants were very similar after oral administration of pyridostigmine 120 mg; the elimination half-life was 1.78±0.24 h, the volume of distribution 1.64±0.29 l/kg and the plasma clearance was 0.66±0.22 l/kg × h. The bioavailability was calculated to be 7.6±2.4%. When pyridostigmine was taken together with food, the time to reach the peak plasma concentration was prolonged from 1.7 to 3.2 h. Bioavailability, however, was not influenced by concomitant food intake. “Steady-state” plasma concentrations of pyridostigmine were measured in myasthenic patients on their ordinary dose schedule of cholinesterase inhibitor drugs. More than a seven-fold difference in steady-state plasma concentration was found between patients taking approximately the same daily dose of pyridostigmine.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00636797
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  • 31
    Digitale Medien
    Digitale Medien
    Rapid prediction of steady-state serum theophylline concentration in patients treated with intravenous aminophylline (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 473-477 
    Details
    ISSN: 1432-1041
    Schlagwort(e): aminophylline ; asthma ; serum theophylline ; pharmacokinetics ; prediction of serum level
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary In 15 acutely ill asthmatics the steady-state serum theophylline concentration was predicted by the method of Chiou et al. using two serum concentration measurements obtained 1 and 5h after starting a continuous infusion of aminophylline. Two theophylline assays with different precision characteristics were compared. With a precise HPLC-assay the prediction was excellent: prediction error (predicted minus measured concentration)=−0.22±1.97 mg/l (mean ± SD); r=0.922. When the theophylline concentration was determined by a rapid enzyme immunoassay of lower precision, but convenient for clinical use, the prediction was less accurate (prediction error=0.58±3.88, r=0.852). However, it was still clearly superior to dosing recommendations based on the population average of theophylline clearance, even after taking into consideration the effect of smoking, congestive heart failure and cirrhosis (prediction error=3.62±13.36, r=0.560). As employed in this study, the method may be useful in helping the physician to choose the optimal dose in severely ill asthmatics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00874658
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  • 32
    Digitale Medien
    Digitale Medien
    Influence of dose on the pharmacokinetics of Cefadroxil (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 505-509 
    Details
    ISSN: 1432-1041
    Schlagwort(e): cefadroxil ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of Cefadroxil have been studied in a crossover study involving 20 experiments in four healthy volunteers (19–24 years), after oral administration of five individual doses of 250, 500, 750, 1000 and 1500 mg of the antibiotic in capsules to each person. Plasma and urine concentrations of the antibiotic were determined microbiologically by a plate diffusion method. The antibiotic followed an open, single-compartment kinetic model. The plasma half-life was not significantly influenced by dose; the average was 1.438±0.220 h. The percentage of the antibiotic excreted in urine, too, was not significantly affected by the dose, being close to 80% of the quantity originally administered within 24 h. The values of Cmax and (AUC) increased linearly with the administered dose.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00874664
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  • 33
    Digitale Medien
    Digitale Medien
    Effects and pharmacokinetics of isosorbide dinitrate in normal man (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 237-244 
    Details
    ISSN: 1432-1041
    Schlagwort(e): isosorbide dinitrate ; 2-isosorbide mononitrate ; 5-isosorbide mononitrate ; digital plethysmography ; hypotension ; bradycardia ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary 18 subjects were given isosorbide dinitrate (ISDN) 5 mg sublingually and serum concentrations of ISDN, 2-isosorbide mononitrate (2-ISMN) and 5-isosorbide mononitrate (5-ISMN) were measured, as well as changes in digital plethysmographic amplitude, heart rate, ECG, blood pressure and Schellong's test. ISDN was rapidly absorbed and metabolized, having an elimination half-life of 29 min. Its metabolites 2-ISMN and 5-ISMN had longer half-lives of 1.75 and 7.6 h respectively. The amplitude of the α-wave of the digital plethysmograph did not change significantly either in the predrug period or after placebo administration. It increased within 4 min of administration of ISDN, and reached a maximum after 14 min; the effect lasted for about 2 h. ISDN lowers blood pressure and increases heart rate in most volunteers, but in 3 of the 18 subjects severe hypotension occurred, accompanied by severe, reversible bradycardia, which was probably due to vagal reflexes initiated by the markedly diminished ventricular enddiastolic volume (LVEDV) and pressure (LVEDP). No correlation could be demonstrated between the serum concentration of ISDN and/or its vasoactive metabolites and changes in plethysmographic amplitude.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00563005
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  • 34
    Digitale Medien
    Digitale Medien
    Relationship of propranolol pharmacokinetics to antihypertensive effect and beta-adrenergic blockade in the treatment of hypertension (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 391-394 
    Details
    ISSN: 1432-1041
    Schlagwort(e): propranolol ; hypertension ; beta-adrenergic blockade ; exercise heart rate ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of propranolol in 16 hypertensive patients was compared after the first oral dose of 80 mg and during chronic treatment with 80 mg bd. The degree of beta-adrenergic blockade was estimated by the reduction in maximal exercise heart rate. No significant change in plasma half-life occurred and there was no correlation between the mean steady-state propranolol concentration and beta-adrenergic blockade or antihypertensive effect. A linear relationship was observed between the decrease in blood pressure and the reduction in heart rate during maximal exercise. Therefore, the antihypertensive effect of propranolol can be explained by its peripheral beta-adrenergic blocking properties.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00636790
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  • 35
    Digitale Medien
    Digitale Medien
    Plasma and salivary pharmacokinetics of dapsone estimated by a thin layer chromatographic method (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 129-133 
    Details
    ISSN: 1432-1041
    Schlagwort(e): dapsone ; salivary drug elimination ; pharmacokinetics ; acetylator phenotype
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary A high performance thin layer chromatographic assay for dapsone is described with a minimum level of detection of 20 ng ml−1 which is suitable for the study of dapsone pharmacokinetics in plasma and saliva. 100 mg dapsone was administered orally to seven normal adult volunteers, the mean plasma pharmacokinetic parameters were: α=0.23 h−1; β=0.0236 h−1, and t1/2β=30.2 h. Dapsone is also eliminated into the saliva and the t1/2 may be determined via its estimation in saliva. It is 73% bound to plasma protein and the saliva/plasma concentration ratio was found to be 27%. In two subjects the free plasma dapsone concentration was identical to the simultaneous salivary dapsone concentration. Therefore the salivary dapsone concentration is a measure of the free plasma fraction of dapsone. Saliva/plasma dapsone concentration ratios show no time or concentration dependence and little inter-individual variation but are unsuitable for acetylator phenotype determination because monoacetyldapsone is not eliminated in the saliva.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00562621
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  • 36
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of chlormethiazole in healthy volunteers and patients with cirrhosis of the liver (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 275-284 
    Details
    ISSN: 1432-1041
    Schlagwort(e): chlormethiazole ; cirrhosis of the liver ; antipyrine ; protein binding ; pharmacokinetics ; healthy volunteers
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of chlormethiazole after oral and intravenous administration was studied in six healthy volunteers and eight patients with alcoholic cirrhosis of the liver. Plasma concentration-time curve after the intravenous infusion could adequately be described by two- or three-compartment open models both in healthy volunteers and in the patients. Based on the areas under the plasma concentration-time curves, the systemic bioavailability of oral chlormethiazole was about ten times greater in the patients than in healthy controls. The elimination of chlormethiazole was relatively less retarded in the patients, as indicated by a decrease of about 30% in its plasma clearance. In the patients the plasma protein binding of chlormethiazole was decreased, but the volume of distribution and half-life of elimination were unchanged. The increase in bioavailability of chlormethiazole was associated with significant alteration in the serum levels of bilirubin, albumin, alkaline phosphatase, prothrombin-proconvertin activity (P + P) and elimination rate of antipyrine or14C-aminopyrine. The increased bioavailability of oral chlormethiazole was due to impaired first-pass metabolism in the cirrhotic liver. A considerable reduction in dose seems to be indicated if oral chlormethiazole is used in patients with advanced cirrhosis of the liver. A substantial fraction of dose, averaging 15%, was lost during the intravenous infusion, presumably due to adsorption to the infusion tubing.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00625801
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  • 37
    Digitale Medien
    Digitale Medien
    Pharmacokinetic studies in volunteers of intravenous and oral cis (Z)-flupentixol and intramuscular cis (Z)-flupentixol decanoate in viscoleo® (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 355-360 
    Details
    ISSN: 1432-1041
    Schlagwort(e): cis (Z)-flupentixol ; cis (Z)-flupentixol decanoate ; serum concentration ; biological half-life ; pharmacokinetics ; first-pass metabolism
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Serum concentrations of cis (Z)-flupentixol have been estimated in three male human volunteers who received cis (Z)-flupentixol by intravenous infusion, flupentixol (cis (Z)/trans (E) mixture, 1:1) orally as single and repeated doses, and i. m. cis (Z)-flupentixol decanoate in Viscoleo®. The intravenous data show that cis (Z)-flupentixol followed a multicompartment model, but it was not possible to fit the data to a two or three compartment model. The concentration curves after oral administration indicated relatively slow absorption with a peak concentration at 3–6 h, except for one case with peak at 1 h. The variation in the dosage interval after one daily oral administration was relatively limited (1.7–3.0 times), which indicates that 24 h is a reasonable dosage interval. Biological half-lives were estimated in different ways and showed some intra-individual variation; the half-life was of medium length (19–39 h). The serum concentrations after intramuscular injection of cis (Z)-flupentixol decanoate clearly demonstrated a depot effect, with a maximal concentration at 3–5 days after injection. The descending part of the serum curves allowed an approximate estimation of half-life of 3–8 days. This was not the elimination half-life, but in all probability the half-life of release of drug from the oil depot which was the rate-limiting step. From the areas under the serum concentration curves the fraction of orally administered cis (Z)-flupentixol available to the organism was calculated to be 55% (range 48–60%). The loss of drug might have been due to imcomplete absorption, but it is more likely that cis (Z)-flupentixol underwent first-pass metabolism in the gut wall and the liver. As the tablets contained about 50% cis (Z)-flupentixol, while the depot preparation contained 74% cis (Z)-flupentixol, the pharmacokinetically equivalent doses are: 10 mg tablet daily corresponds to 25 mg depot weekly. Calculation of systemic clearance gave values of 0.44–0.49 l/min, and an apparent volume of distribution was 12.5–17.2 l/kg.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561395
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  • 38
    Digitale Medien
    Digitale Medien
    Time-course of the anti-hypertensive action of atenolol: Comparison of response to first dose and to maintained oral administration (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 365-374 
    Details
    ISSN: 1432-1041
    Schlagwort(e): atenolol ; hypertension ; plasma renin activity ; pharmacokinetics ; pharmacodynamic effects
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary To show whether repeated administration of atenolol for several days would influence its pharmacokinetic parameters and the extent and duration of the pharmacologic responses, the plasma level of atenolol and changes in heart rate, blood pressure and plasma renin activity were measured in 12 hypertensive patients at various times of day (9 a. m., 12 noon, 3 p. m. and 7 p. m.) after oral administration of the first dose of atenolol 100 mg, again during the 7th and 14th days of continued once-daily administration of the same dose, and finally during the three days following withdrawal of the drug. The peak plasma concentration of atenolol (about 600 ng/ml) was found 3 h after administration of the first dose, and measurable amounts (50–70 ng/ml) were found after 24 h. None of the pharmacokinetic characteristics were changed by administration of a single daily dose for two weeks. After withdrawal of the drug, detectable amounts of atenolol were found in plasma for at least 48 h. The first dose of atenolol caused prompt (3 h) and prolonged (up to 24 h) lowering of supine and standing systolic and diastolic blood pressures, slowing of supine and standing heart rate, reduction of the blood pressure and heart rate responses to dynamic exercise, and a decrease in plasma renin activity. The extent and time-course of all these responses were not influenced by repeated once-daily administration of the 100 mg dose for two weeks. Most of the effects continued during the withdrawal days, the lowering of blood pressure being somewhat more prolonged than the slowing of heart rate. It is concluded that a once-daily dose of atenolol 100 mg decreases blood pressure and heart rate throughout the following 24 h, without excessive daily fluctuation in its effects, and without signs of tolerance or accumulation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00636787
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  • 39
    Digitale Medien
    Digitale Medien
    Effect of posture and sleep on pharmacokinetics (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 175-183 
    Details
    ISSN: 1432-1041
    Schlagwort(e): amoxycillin ; pharmacokinetics ; bedrest ; sleep ; ambulation ; renal clearance
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of amoxycillin in normal male volunteers was studied during the states of bedrest, sleep and ambulation. The absorption and disposition of amoxycillin in ambulatory subjects was found to be comparable to that reported previously by other workers. Serum amoxycillin concentrations were found to be significantly greater during ambulation than during bedrest and sleep. The difference in serum levels resulted from an increased apparent total serum clearance and amoxycillin renal clearance during bedrest and sleep compared to ambulation. No significant differences in the clearance was found between the states of bedrest and sleep. The change in renal clearance of amoxycillin during ambulation was attributed to a diminished renal blood flow. Although the terminal half-life of amoxycillin did not differ significantly, the apparent volume of distribution appears to be much greater during bedrest and sleep than during ambulation. This difference could be explained pharmacokinetically using a two compartment model. No significant difference was found between the rates of absorption of amoxycillin as reflected by the lag time and time to peak serum amoxycillin. The actual values for these parameters would suggest, however, that the absorption of amoxycillin is faster during ambulation than in bedrest and that the absorption rate during sleep is slowest. The clinical implications of the effect of posture and sleep on the pharmacokinetics of amoxycillin are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561587
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  • 40
    Digitale Medien
    Digitale Medien
    Paracetamol pharmacokinetics in thyroid disease (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 269-273 
    Details
    ISSN: 1432-1041
    Schlagwort(e): paracetamol ; thyrotoxicosis ; hypothyroidism ; drug disposition ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The absorption, distribution and elimination of oral paracetamol have been studied in patients before and after treatment of thyrotoxicosis (n=7) and hypothyroidism (n=4). Absorption was faster in patients with untreated thyrotoxicosis than when subsequently euthyroid. The peak paracetamol concentration, however, was lower in thyrotoxic patients due to an apparent increase in the total body clearance and a shorter plasma half-life. Both absorption and elimination rates were reduced in hypothyroid patients, but were not significantly different from the euthyroid results. When estimated using a two compartment model the total volume of distribution and the hybrid distribution rate constants were unrelated to thyroid status, but the apparent volume of the central compartment was significantly greater in the thyrotoxic group. These changes in drug disposition may contribute to differences in drug response seen in thyroid disease.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00563010
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  • 41
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of acebutolol in patients with all grades of renal failure (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 339-348 
    Details
    ISSN: 1432-1041
    Schlagwort(e): acebutolol ; renal failure ; dialysis ; pharmacokinetics ; N-acetylmetabolite
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The pharmacokinetics of acebutolol was studied in 10 healthy subjects with normal renal function (RN), in 13 patients with various degrees of renal failure (RI) and in 8 patients undergoing repeated haemodialysis (RD). A highly specific method was used to measure acebutolol (A) and N-acetylmetabolite (NAM). In RN the decrease in plasma levels was biexponential with an apparent plasma half lives in the slow phase of A: 8.8±2.3 h and NAM: 11.4±2.2 h. The percentage of the dose excreted unchanged was 13.9% and as NAM 25.8%. Renal clearances were A: 167±20 ml/min and NAM: 150±18 ml/min. The apparent plasma half life of acebutolol does not change according to the degree of renal insufficiency (RI: 7.0±2.7 h, RD: 7.5±2.7 h), while that of NAM is increased (RI: 21.5±10.1 h, RD: 32.3±16.8 h). There is a linear relationship between the apparent elimination rate constant of NAM and creatinine clearance (r=0.832,p〈0.001). In RI 21.7% of the dose is excreted in urine (A 5.0%, NAM 16.7%). When renal function is impaired, the renal clearance of A and NAM decrease in parallel with the creatinine clearance (A: r=0.874,p〈0.001; NAM: r=0.954,p〈0.001). During dialysis the plasma half life fell (A=3.4±0.9 h, NAM=7.4±2.6 h). The dialytic clearance was A: 42.6±12.7 ml/min and NAM: 40.4±16.3 ml/min, for a blood flow of 238±35 ml/min through a dialyser with a cuprophane membrane (Ultraflo II Travenol). Acebutolol is taken up by erythrocytes (λbc=0.50±0.04). The results suggest that the dosage of acebutolol should be adjusted according to the degree of renal insufficiency.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00558446
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  • 42
    Digitale Medien
    Digitale Medien
    Disposition and clinical pharmacokinetics of microcrystalline theophylline (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 379-384 
    Details
    ISSN: 1432-1041
    Schlagwort(e): theophylline ; aminophylline ; obstructive lung disease ; microcrystalline ; bioavailability ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Variation in the systemic disposition of theophylline after ingestion of a new microcrystalline product (Theolair®) has been investigated in 7 hospitalized patients with generalized obstructive lung disease. Disposition (absolute bioavailability) was determined by comparing in the same patients the areas under the serum concentration-time curves after a single oral dose of microcrystalline theophylline and after an intravenous infusion of aminophylline. Oral absorption appeared to be fast. The half-life of absorption was 19±9 min (mean±SD). Maximal serum concentrations reached after 100±30 min were found to be in a rather narrow range: 9.8±2.5 mg · 1−1. The absolute bioavailability of the microcrystalline preparation was high and it showed only small variation: 102.7±10.2% of the dose. Relevant pharmacokinetic parameters (half-life of elimination, volume of distribution and total body clearance) were determined after both routes of administration. Individual dosage regimens required to obtain a therapeutic serum concentration were calculated for each individual patient on the basis of the observed pharmacokinetic parameters.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00558452
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  • 43
    Digitale Medien
    Digitale Medien
    Lack of pharmacokinetic interaction of colestipol and fenofibrate in volunteers (1980)
    Springer
    European journal of clinical pharmacology 17 (1980), S. 459-463 
    Details
    ISSN: 1432-1041
    Schlagwort(e): colestipol ; fenofibrate ; fenofibric acid ; pharmacokinetics ; interaction ; volunteers
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The possibility of a pharmacokinetic interaction between two hypolipidemic drugs, colestipol, an ion exchange resin, and fenofibrate, a phenoxyacid derivative, was studied in 6 male volunteers. The investigation followed a four-step protocol during 18 days, and relied on determination of plasma and urinary levels of fenofibric acid, the active metabolite of fenofibrate. The kinetics of a single dose of fenofibrate 300 mg was established over 3 days. Thereafter, from Days 4 to 9 fenofibrate was given daily as 200 mg in the morning and 100 mg in the evening; the plasma fenofibric acid level reached about 10 µg/ml. From Days 9 to 15 the same dose of fenofibrate was administered together with colestipol 10 g in the morning and 5 g in the evening. Plasma fenofibric acid concentrations remained unchanged and the 24 h urinary excretion of fenofibric acid did not fall. On Day 15, a last single dose of fenofibrate 300 mg was given with colestipol 15 g. The pharmacokinetic pattern of fenofibric acid on Days 15 to 18 did not differ significantly from that found previously (Days 1 to 3). From these results, it is likely that there is no pharmacokinetic interaction between the two hypolipidemic drugs.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00570164
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  • 44
    Digitale Medien
    Digitale Medien
    Pharmacokinetics and clinical response (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 51-53 
    Details
    ISSN: 1432-1041
    Schlagwort(e): pethidine ; phenobarbital ; aminoglycoside antibiotics ; pharmacokinetics ; clinical response
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561478
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  • 45
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of diuretics and methylxanthines in the neonate (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 55-63 
    Details
    ISSN: 1432-1041
    Schlagwort(e): diuretics ; furosemide ; caffeine ; theophylline ; neonate ; pharmacokinetics ; disposition
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary The elimination of diuretics and methylxanthines is considerably slower in the neonate than in the adult. Dose guidelines, especially during long term maintenance, must be adjusted to account for this slower drug elimination. Pharmacokinetic studies and the requisite pharmacologic evaluation on diuretics such as hydrochlorothiazide, spironolactone, ethacrynic acid and others should be done. Furosemide undergoes biotransformation in the newborn producing an acid metabolite and a glucuronide conjugate. Methylxanthines are effective in the treatment of neonatal apnea. Plasma elimination of theophylline is exceedingly slow, more so with caffeine. Decreased elimination is partly explained by decreased oxidative biotransformation. Caffeine is excreted in the urine of the newborn mainly unchanged (85%) in contrast to the adult where caffeine is a minor portion of urinary excretion (2%). Theophylline is methylated to caffeine and may possibly exert additive pharmacologic effects.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561479
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  • 46
    Digitale Medien
    Digitale Medien
    Absorption and disposition of ampicillin in the elderly (1980)
    Springer
    European journal of clinical pharmacology 18 (1980), S. 195-198 
    Details
    ISSN: 1432-1041
    Schlagwort(e): ampicillin ; age ; oral dose ; i. v. dose ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie , Medizin
    Notizen: Summary Ampicillin (500 mg) was administered intravenously (i. v.) and orally to a small panel of young and elderly subjects in a cross-over fashion. Plasma concentrations of ampicillin were measured by a fluorimetric technique for 8 h following dosage. A two compartment-open model was used to characterise the plasma concentration-time data for the intravenous study, and a one compartment-open model incorporating an absorption lag time and a first-order absorption rate constant for the oral data. Plasma clearance after i. v. ampicillin was found to be significantly decreased in the elderly (P〈0.05, 0.08 1 h−1kg−1 versus 0.18 1 h−1kg−1), and half life and area under the plasma level-time curve were significantly increased (P〈0.05, 6.70 h versus 1.68 h, t1/2β; p〈0.01, 176.51 µg·h ml−1 versus 37.88 µg·h ml−1, AUC o ∞ ) as compared to the young. No sigificant differences were observed between the age groups for the volume of distribution terms and the changes in drug handling noted in the elderly were attributed to a decrease in the renal elimination of ampicillin. Following oral administration a significant increase in t1/2β, AUC o ∞ and the maximum plasma concentration (Cpmax P〈0.01, 6.59 µg ml−1 versus 3.42 µg ml−1) of ampicillin was found in the elderly subjects. These findings were similarly attributed to a decrease in drug elimination in the aged, since no apparent age differences were noted in the pharmacokinetic parameters governing both rate and extent of ampicillin absorption.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00561590
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  • 47
    Digitale Medien
    Digitale Medien
    Heuristic modeling of drug delivery to malignant brain tumors (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 257-296 
    Details
    ISSN: 1573-8744
    Schlagwort(e): chemotherapy ; pharmacokinetics ; brain tumors ; modeling ; solid tumors
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract It is apparent that chemotherapy against malignant brain tumors is generally ineffective. While some agents are more effective than others, none appreciably alters the clinical course of and the poor prognosis for patients with brain tumors. Even though new and more effective agents are being or will be developed, chemotherapy depends as much on the delivery of drug as it does on the drug used. Therefore, we have defined factors that we believe are of primary importance in drug delivery to brain tumors, and, using computer simulation, we have modeled the effects of these factors. In this article we discuss (a) the extent of the “breakdown” in the blood-brain barrier (BBB) that accompanies the development of malignant tumors in the brain, (b) factors that influence drug transport from tumor capillaries to tumor cells at varying distances from the capillaries, (c) the problems inherent in drug delivery from a well-vascularized tumor outward to normal brain tissue that might harbor malignant cells but that does not have leaky vessels (i.e., normal BBB), and (d) the difficulties in drug delivery from a well-perfused, highly permeable outer tumor shell to a central, poorly perfused tumor core.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059646
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  • 48
    Digitale Medien
    Digitale Medien
    Identifiable pharmacokinetic models: The role of extra inputs and measurements (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 633-648 
    Details
    ISSN: 1573-8744
    Schlagwort(e): compartmental analysis ; dynamic response ; identification ; linear systems ; modeling ; parameter estimation ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Single input, single output experiments can result in nonunique solutions for the rate constants of a linear compartmental model used to describe the pharmacokinetics. Where a finite number of solutions exists, a priori knowledge has to be used to distinguish between the solutions. Where there is an infinite number of solutions, assumptions have to be made about the values of some rate constants in order to obtain a unique solution for the others. This paper considers such experiments and determines whether either the addition of an extra input (simultaneously with the first input) or the taking of an extra measurement would result in a unique solution. It is found that perturbing a second input can be useful, but only if the perturbation is of different shape from the first input. Measurements of drug in urine and metabolite in plasma are generally not helpful in resolving identifiability of the drug dynamic model. If a radioactive tracer is used, though, the second measurement (for example, by externally scanning the radioactivity of the liver) can prove useful, but only if the gain of the measuring device is known.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01060058
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  • 49
    Digitale Medien
    Digitale Medien
    Accumulation in the peripheral compartment of a linear two-compartment open model (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 99-104 
    Details
    ISSN: 1573-8744
    Schlagwort(e): pharmacokinetics ; pharmacological effects ; two-compartment model ; tissue accumulation ; aminoglycoside antibiotics ; gentamicin ; nephrotoxicity
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Accumulation factors for the peripheral compartment in a two-compartment open model are derived. These expressions are contrasted with some previously published statements concerning drug accumulation. The utility of the new indices of accumulation is illustrated by reference to studies of gentamicin tissue uptake and its proposed relation to nephrotoxicity.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059451
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  • 50
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of intravenously administered bumetanide in man (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 219-228 
    Details
    ISSN: 1573-8744
    Schlagwort(e): bumetanide ; diuretics ; pharmacokinetics ; three-compartment model ; protein binding
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Disposition of [ 14C] bumetanide administered intravenously to four healthy volunteers could be described by a triexponential equation. The mean half-lives associated with each exponent were 5.9 min, 46 min, and 3.1 hr, respectively. The largest fraction of dose was eliminated during the second phase; only 17% was eliminated during the last phase. The total plasma clearance averaged 228 ml/min, with renal clearance about one-half of this value. The recovery of unchanged bumetanide in urine over 2 days was 47% of the dose, while the total recovery of radioactivity in urine averaged 82% of dose. In plasma 93% of bumetanide was bound to proteins. Thus bumetanide is rapidly eliminated by both renal and nonrenal mechanisms. The elimination kinetics resembled those described for furosemide.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059643
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  • 51
    Digitale Medien
    Digitale Medien
    Pharmacokinetics of bretylium in man after intravenous administration (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 363-372 
    Details
    ISSN: 1573-8744
    Schlagwort(e): bretylium ; pharmacokinetics ; healthy subjects ; antiarrhythmic ; twocompartment model
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The pharmacokinetic profile of bretylium was studied in four normal male volunteers using a new sensitive EC-GC procedure for its quantitation in biological fluids. The plasma concentrations and urinary excretion rates following the constant i.v. infusion of a single 4mg/kg dose of bretylium tosylate declined biexponentially and the data were fitted to a two-compartment model with a renal and a nonrenal route of elimination. The drug had a mean half-life (t1/2β)of 7.8 hr and apparent volume of distribution (Vd,β)of 8.18 liters/kg. The renal clearance, which was 6 times that of the glomerular filtration rate, accounted for almost 84% of the total body clearance and correlated linearly with the subjects' creatinine clearance. The observed side effects of bretylium were mild and similar to those of other adrenergic blocking agents.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059384
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  • 52
    Digitale Medien
    Digitale Medien
    Influence of renal failure on the hepatic clearance of bufuralol in man (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 421-438 
    Details
    ISSN: 1573-8744
    Schlagwort(e): bufuralol ; renal failure ; pharmacokinetics ; metabolites ; renal clearance ; hepatic clearance ; first-pass metabolism
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The beta-blocking agent bufuralol is subject to first-pass metabolism and is eliminated from the body almost entirely by biotransformation. Its major metabolite in plasma (1′-hydroxy-bufuralol) is biologically active and may contribute to the pharmacological effect of the drug. The effect of renal failure on the behavior of the parent compound and three of its metabolites was studied by comparing their kinetics in normal volunteers and in patients with severe renal insufficiency. Bufuralol was given orally to all subjects (20 mg); some of the healthy volunteers also received the drug intravenously (5 mg). Renal failure was found to be associated with a marked increase of the areas under the plasma concentration-time curves of the parent compound, whereas its halflife of elimination was not markedly influenced. The behavior of 1′-hydroxy-bufuralol was consistent with a decreased renal clearance. The behavior of bufuralol in patients with renal failure was analyzed using the clearance approach. From this analysis it appears that the presystemic biotransformation of bufuralol is decreased in renal failure and that changes in systemic clearance are compensated in our patients by modifications of the volume of distribution, resulting in little net change in the halflife of elimination.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059544
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  • 53
    Digitale Medien
    Digitale Medien
    Lithium pharmacokinetics: Single-dose experiments and analysis using a physiological model (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 439-461 
    Details
    ISSN: 1573-8744
    Schlagwort(e): lithium ; pharmacokinetics ; physiological parameters ; cellular transport ; three-compartment model ; circadian rhythm
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The kinetics of lithium (Li +) distribution after a single dose was studied in healthy human subjects. Experiments were performed by simultaneously following changes of Li+ concentration in plasma, erythrocytes (RBC), and urine. The data were fitted by a simple but physiologically realistic model, so that extracted rate constants could be assigned to real body compartments and compared with independent measurements of cellular transport characteristics. The extracted rate constants were used to calculate steady-state cell-to-plasma Li+ ratios for RBC and for inaccessible cells (mainly muscle). In both cell types, the intracellular Li+ concentration is far below electrochemical equilibrium. This finding suggests that the Li+ countertransport efflux mechanism of RBC may be shared with muscle. We also present evidence for a circadian rhythm in Li+ excretion that parallels the daily cycle of Na+ and K+ excretion.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059545
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  • 54
    Digitale Medien
    Digitale Medien
    Effect of psychotropic drugs on the pharmacokinetics of lithium (1980)
    Springer
    Bulletin of experimental biology and medicine 89 (1980), S. 784-785 
    Details
    ISSN: 1573-8221
    Schlagwort(e): lithium ; psychotropic drugs ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Medizin
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00836250
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  • 55
    Digitale Medien
    Digitale Medien
    Melatonin administration to dogs (1980)
    Springer
    Journal of neural transmission 49 (1980), S. 281-285 
    Details
    ISSN: 1435-1463
    Schlagwort(e): Melatonin administration ; diurnal rhythm ; dog ; pharmacokinetics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Medizin
    Notizen: Summary Melatonin concentrations in serum and urine were examined following oral administration of melatonin to dogs. Four different doses of melatonin ranging from 10 to 80 mg per kg of body weight were given. Melatonin was rapidly absorbed and reached a maximum serum level after 20–30 min, with a distribution phase of 3.5 hours and elimination half life (t1/2) of 5 hours. The fraction excreted in the urine was 0.25% of the administrated dose during the first 5 hours. These results as well as the diurnal rhythm of serum melatonin in the dog are similar to corresponding data reported in the human.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01252131
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  • 56
    Digitale Medien
    Digitale Medien
    A pharmacokinetic model-independent approach for estimating dose required to give desired steady-state trough concentrations of drug in plasma (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 105-110 
    Details
    ISSN: 1573-8744
    Schlagwort(e): pharmacokinetics ; maintenance dose ; dose estimation ; multiple dosing
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A maintenance dose designed to give a desired minimum concentration of drug in plasma at steady-state can be determined in a model-independent manner assuming that concentration-time data needed for the calculation are obtained after absorption and distribution are complete. Using a few concentration-time points obtained after the first dose, numerical values of β and Z, a parameter consisting of different pharmacokinetic parameters for different models, can be obtained. An administration interval (τ) can be chosen based on β. Using the values of β, Z, and τ, a maintenance dose is calculated. This approach will allow calculation of a maintenance dose when drug is present in plasma at the time the first monitored dose is given.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059452
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  • 57
    Digitale Medien
    Digitale Medien
    Symbols in pharmacokinetics (1980)
    Springer
    Journal of pharmacokinetics and pharmacodynamics 8 (1980), S. 497-507 
    Details
    ISSN: 1573-8744
    Schlagwort(e): pharmacokinetics ; symbols ; notation ; nomenclature
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract To encourage uniformity in the presentation of pharmacokinetic data, a general nomenclature has been developed. The system has wide application. Flexibility is achieved through the use of general variables, constants, qualifying terms, and subscripts. Yet, through the use of implied terms, the symbols describing many common variables and constants are simple.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01059548
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  • 58
    Digitale Medien
    Digitale Medien
    Electronic absorption and emission spectra of nucleic acids and their components: Some questions of theory and experimentPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at Kiev, U.S.S.R., September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 307-320 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The results of calculations of the transition energies and polarization in nucleotide bases performed by the CNDO/S CI method are compared with experimental data for long-wavelength and vacuumabsorption bands. The calculations and the analysis of experimental data testify to the existence of n - π* transitions in the first absorption bands of the bases. The study of double-stranded polynucleotides and DNA hypochromism based on the theoretical electronic characteristics of the bases and perturbation theory is performed. The role of stacking and complementary interactions within the hypochromic effect is cleared up. Two mechanisms for the shift of the fluorescence band maximum are investigated: two-proton transfer along H bonds and excimer formation. The study of H-bond potential curves shows the disadvantage of two-proton phototautomerism in the nucleotide base pairs in contrast to model systems. The possibility of excimer state formation in stacked homo- and heterodimers of nucleotide bases is shown within the extended-Hückel treatment. The nature of excimer minimum for the excited-state potential curve is analyzed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170214
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  • 59
    Digitale Medien
    Digitale Medien
    Masthead (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170301
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  • 60
    Digitale Medien
    Digitale Medien
    Hydrophobic “pocket” on photosynthesizing membrane near photosystem IIPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at Kiev, U.S.S.R., September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 361-366 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Studies concerning the effect of 2-alkyl pyridine N-oxides with different substituents on electron transfer, phosphorylation, and light-dependent proton transport in photosynthesizing membranes of chloroplasts were conducted. It is determined that 2-alkyl pyridine N-oxides with short alkyl chains stimulate the Hill reaction and light-dependent proton transport inside chloroplasts. Compounds having alkyl residues with 6-10 carbon atoms in the chain inhibit electron transport, ADP phosphorylation, and reduction of ferrocyanide in thylakoids. A conclusion is drawn on the presence of the hydrophobic “pocket,” which is of importance for organization of the electron-transport chain of chloroplasts, near photosystem II.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170218
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  • 61
    Digitale Medien
    Digitale Medien
    Interactions and self-organization of nucleic bases, nucleotides, and polynucleotides into ordered structures. Effect of ionization and solvent salt compositionPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at Kiev, U.S.S.R., September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 339-359 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This paper summarizes our findings on the effects of protons and neutral salt ions on intermolecular interactions and the self-organization of nucleotide systems in aqueous media, both at monomer and polymer levels. To gain quantitative information about these processes, methods were developed to determine the thermodynamic parameters of monomer association from the data obtained by various experimental techniques (NMR, UV spectroscopy, and spin labeling) and to estimate the individual contributions of base stacking and H-bonding in ordered structures of polynucleotides and their complexes. The main results obtained using these methods are as follows. (i) A difference was discovered in the effects of positive and negative charges on the stacking interaction between ionized and neutral molecules of nucleic heterocycles. Protonation strongly decreases the heterocycle ability to form ordered stacks whereas deprotonation slightly affects stacking. (ii) Base-phosphate interaction, which has not yet really been investigated, was studied. This interaction, along with base stacking, governs nucleotide association in water media. It appears upon protonation of the base moiety and increases with decreasing ionic strength. (iii) Base stacking was found to become stronger under the action of salt anions stabilizing the water structure and it became weaker under the action of destabilizing salt anions, both in monomer and polymer systems, which is indicative of an indirect mechanism of the anionic effects. It is essential that small salt ion additives acting by such a “distance” mechanism can affect the formation of ordered structures in nucleotide systems as strong as the direct interaction of the bases with protons. (iv) The results obtained suggest that an increase in solvent entropy upon the self-organization of nucleotide systems in aqueous media may be an important factor promoting these processes. (v) As follows from our data, specific weakening or strengthening of intermolecular interactions by protons and salt ions at small, physiological-range changes in pH or solvent salt composition seems to be an effective regulatory mechanism for the functioning of nucleotide systems.
    Zusätzliches Material: 8 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170217
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  • 62
    Digitale Medien
    Digitale Medien
    On the validity range of the qualitative theory of chemical reactivity (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 399-413 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An attempt is made to refine the physical background underlying qualitative quantum-chemical concepts that are an essential component of the modern theory of chemical reactivity. The energy of electron delocalization in a transition state (stabilization energy, SE) is used as a measure of chemical reactivity. Using Coulson's integral representation for bond order matrix enables one to present the Woodward-Hoffmann rules and the effects of conjugated substitutents as theorems for a Hückel SE in alternant systems. A part of the results are extended to heteroatomic systems. The validity of the present treatment is discussed in terms of the SCF PPP theory.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170303
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  • 63
    Digitale Medien
    Digitale Medien
    Fock coordinate function method for separation of spin variables in transition density matrices (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 415-428 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The Fock generating function method is employed for the separation of spin variables into two-particle transition density matrices. Their spatial components introduced by McWeeny are expressed through Schrödinger's coordinate wave functions. Some nontrivial integral relations between these components and the charge and transition spin density matrices are obtained. The interrelation between the mentioned spatial components and the Matsen-Poshusta symmetrized density matrices of an arbitrary spatial function is found.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170304
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  • 64
    Digitale Medien
    Digitale Medien
    Polarization effects in photosynthetic membranesPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology, held at the Institute for Theoretical Physics, Kiev, U.S.S.R., 18-22 September 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 587-593 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This paper investigates the polarization effects associated with functional processes in photosynthetic membranes.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170315
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  • 65
    Digitale Medien
    Digitale Medien
    Calculation of molecular electric polarizabilities and dipole moments. III. BH moleculeResearch was supported by the National Science Foundation under Grant No. CHE 77-22638. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 479-483 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We use a previously proposed variation-perturbation method to calculate the electric polarizabilities and the electric dipole moment at equilibrium nuclear distance of the BH molecule. We obtain 3.56 × 10-24 cm3 for the perpendicular polarizability αxx and 3.22 × 10-24 cm3 for the parallel polarizability αzz. Our result for the electric dipole moment μ0 is 1.734 debye units; there is no reliable experimental result to compare it with.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170309
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  • 66
    Digitale Medien
    Digitale Medien
    A direct CI method with a multiconfigurational reference state (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 485-500 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A method for direct configuration-interaction (CI) calculations with a multiconfigurational reference function is described. The reference state can contain several closed-shell electronic configurations and the CI expansion comprises all single and double replacements out of all these configurations. The resulting secular problem is solved using a variation-perturbation method. A number of examples are given showing the efficiency of the method. The largest CI expansion used in calculations with this program so far contains 76,471 spin- and space-symmetrized configurations.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170310
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  • 67
    Digitale Medien
    Digitale Medien
    Variational principle for obtaining approximate analytical solutions of the temperature-perturbed Thomas-Fermi equation for compressed atoms (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 737-745 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A temperature correction to the Thomas-Fermi (TF) model of a neutral compressed atom has been given by Marshak and Bethe. The aim of the present work is to point out that, by formulating a variational principle, one may obtain approximate analytical solutions of the temperature-perturbed TF equation. As a test of the proposed theory, the total energy of a Ne atom, confined to a spherical container, has been calculated as a function of the container radius at T = 0°K. Comparison of the data obtained with energy values calculated by Ludeña, using a self-consistent-field Hartree-Fock approach, shows reasonable agreement. It is, therefore, concluded that the variational approach suggested in this paper is a sound one.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170414
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  • 68
    Digitale Medien
    Digitale Medien
    Atomic and molecular collision theory (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1042-1042 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170518
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  • 69
    Digitale Medien
    Digitale Medien
    Theoretical description of fluidity in biological membranes: Rotational motion in lipid hydrocarbon chains (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 983-993 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A mathematical model to relate order and rotational motion in lipid hydrocarbon chains in biological membranes is proposed. Schrödinger equations with suitable potential functions for C—C rotations in lipid hydrocarbons chains have been solved to obtain wave functions characterizing these motions. For a free chain a threefold potential function has been assumed. The effect of collisions between neighboring chains in a membrane is considered by including another term (δ function) in the potential function.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170513
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  • 70
    Digitale Medien
    Digitale Medien
    Monte Carlo simulation of water solvent with biomolecules: Serine and the corresponding zwitterion (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1007-1029 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Monte Carlo simulation results are reported for clusters consisting of 250 water molecules surrounding serine, both in the neutral form and in two zwitterionic conformers (in order to gain some insight into conformational effects). Calculations were carried out at 300 K and using two-body potentials obtained by means of quantum-mechanical calculations. The spatial dependence of the average interaction energies was investigated. The solvation structure was investigated by means of radial distribution functions and probability density maps, which showed a few water molecules directly solvating the hydrophilic groups and, beyond them, a more or less rich and complex hydrogen-bonded network of solvent molecules.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170515
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  • 71
    Digitale Medien
    Digitale Medien
    Masthead (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170601
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  • 72
    Digitale Medien
    Digitale Medien
    Pair density analysis of semiempirical wave functions: Study of water molecule including environmental effectsThis work was presented by one of us (H.G.) for partial fulfillment of a Troisième Cycle Doctoral Thesis at the University of Pierre et Marie Curie. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1047-1068 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: La méthode d'analyse de la densité de paire est appliquée à l'étude de fonctions d'onde CNDO/2 de la molécule d'eau dans différentes configurations. Une attention particulière a été accordée aux modifications introduites par la prise en considération des effects d'environnement. On discute la validité de l'approximation des paires séparées et on donne une analyse détaillée des fonctions de groupe.
    Kurzfassung: Wellenfunktionen von CNDO/2-Typ für das Wassermolekül in verschiedenen Konfigurationen sind mittels der Paardichtemethode analysiert worden. Im besonderen wurden die Veränderungen beachtet, die mit den Umgebungseffekten zusammenhängen. Die Gültigkeit der Separierten-Paar-Näherung wird diskutiert, und eine detaillierte Analyse der Gruppenfunktionen wird gegeben.
    Notizen: The pair-density-analysis method is applied to the study of CNDO/2 wave functions of the water molecule in various configurations. Particular attention is devoted to the modifications introduced by the consideration of environmental effects. The validity of the separated pair approximation is discussed and a detailed analysis of group functions is given.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170603
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    New method for approximate Hartree-Fock calculations using density approximations and coulomb field corrections. II (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1125-1141 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: L'approximation HF présentée dans la partie I a été testée par rapport à plusieurs propriétés moléculaires. Trois niveaux d'aproximation différents a, b, et c sont considérés. Des résultats satisfaisants - en comparaison avec des calculs HF “exacts” - sont obtenus avec la base STO-3G et le niveau a. A ce niveau-ci l'erreur dans l'énergie de liaison est de 0.001-0.025 a.u. pour toutes les molécules considérées, qui contiennent jusqu'à six atomes de la première ligne comme par exemple le cyclopentanone (C5OH8). L'erreur dans les énergies de réaction traitées ici est d'environ 4 kcal/mol (l'erreur maximale est de 9 kcal/mol). Les énergies orbitalaires, les moments dipolaires, les charges brutes, les géométries d'équilibres et les barrières de rotation interne sont bien reproduits par notre méthode à tous les trois niveaux.
    Kurzfassung: Die HF-Näherungsmethode, welche im Teil I vorgestellt wurde, wird an einigen Moleküleigenschaften getestet. Drei Näherungsstufen a, b, und c werden untersucht. Zufriedenstellende Ergebnisse - verglichen mit entsprechenden “exakten” HF-Rechnungen - erhält man mit der STO-3G Basis und der Näherungsstufe a. Bei dieser Näherung ist der Fehler in der Bindungsenergie 0.001-0.025 a.u. für alle untersuchten Moleküle, welche bis zu 6 Atome der 1. Reihe enthalten, wie z.B. Cyclopentanon (C5OH8). Der Fehler in den hier behandelten Reaktionsenergien beträgt etwa 4 kcal/mol (der maximale Fehler beträgt 9 kcal/mol). Orbitalenergien, Diplolmomente, Bruttoladungen, Gleichgewichtsgeometrien und Rotationsbarrieren werden durch die Näherungsmethode bei allen Näherungsstufen gut wiedergegeben.
    Notizen: The HF approximation method that was outlined in Paper I is tested with respect to several molecular properties. Three different levels of approximation a, b, and c are considered. Satisfactory results - compared to corresponding “exact” HF calculations - are obtained with the STO-3G basis and the approximation level a. At this level the error in the binding energy is 0.001-0.025 a.u. for all considered molecules which contain up to six first-row atoms as, e.g., cyclopentanone (C5OH8). The error in the reaction energies considered here is about 4 kcal/mol (the maximal error is 9 kcal/mol). Orbital energies, dipole moments, gross charges, equilibrium geometries, and barriers to internal rotation are well reproduced by the approximation method at all three levels.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170608
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    How similar is a molecule to another? An electron density measure of similarity between two molecular structures (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1185-1189 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Une measure pour comparer deux structures moléculaires basée sur des fonctions de densité est décrite. Quelques exemples reliés à l'activité d'un phéromone d'alarme sont donnés; les résultats sont encourageants en ce qui concerne l'utilisation possible de notions de densité semblables dans la technologie moléculaire.
    Kurzfassung: Ein auf Dichtefunktionen basierendes Vergleichsmass zwischen zwei Molekülstrukturen wird beschrieben. Einige mit der Aktivität eines Alarmpheromons verbundene Beispiele werden gegeben; die Ergebnisse ermutigen die mögliche Anwendung ähnlicher Dichtebegriffe in der Molekültechnologie.
    Notizen: A matching measure between two molecular structures based on density functions is described. Some examples related with an alarm pheromone activity are given; the results encourage the possible use of similarity density concepts in molecular engineering.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170612
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    Electronic interactions of N-methyl-N-nitrosourea with DNA and its chemical modifications (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1221-1227 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170616
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    Quantum model for transport through membranes (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1191-1200 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Dans le present article on considére un nouveau modèle pour le transport moléculaire à travers des membranes, qui a été introduit antérieurement par Hosur. Dans ce modèle, la membrane est assimilée à une barrière de potentiel, en déterminant le flux matériel à travers de la měme partant dès le coefficient de transmission de la barrière, en supposant l'existence d'une différence d'énergie parmi les molécules qui appartiennent à les fluides d'une et d'autre cǒté de la membrane. On obtient ainsi, une expression pour le flux dans le cas de pétites différences d'énergie, qui a été particularisée au cas ou la difference d'énergie est due à un gradient de température, un gradient de concentration ou à tous les deux gradients agissant ensemble. Dans tous les cas, sous certaines conditions, on obtient des equations qui sont formellement identiques à celles obtenues par la thermodynamique des processus irréversibles.
    Kurzfassung: In vorliegendem Artikel wird ein von Hosur eingeführtes Modell für Transport durch Membranen untersucht. In diesem Modell wird die Membran mit einer Potentialschwelle assimiliert, und der Materialfluss durch die Membran wird vom Transmissionskoeffizient der Schwelle bestimmt, wobei es wird angenommen, dass ein Energieunterschied unter den Molekülen an den beiden Seiten der Membran existiert. Für den Fall wo dieser Energieunterschied klein ist wird eine Gleichung für den Transport erhalten. Diese wird spezialisiert zu den Fallen wo der Energieunterschied von einem Temperatur-oder Konzentrationsgradient oder beiden zusammen verursacht wird. In allen Fallen werden-mit gewissen Begrenzungen-Gleichungen erhalten, die mit denen der Thermodynamik irreversibler Prozesse formal identisch sind.
    Notizen: In the present paper a new model for the transport through membranes, introduced previously by Hosur, is considered. In this model, the membrane is assimilated to a potential barrier, and the material flow through the membrane is determined from the transmission coefficient of the barrier, assuming the existence of an energy difference among the molecules placed at both sides of the membrane. An equation for the transport, in the case of small energy differences, is obtained, which is particularized to the cases that the energy difference is caused by a temperature gradient, a concentration gradient, and both gradients acting together. In all cases, under certain limitations, formally identical equations to those of the thermodynamics of irreversible processes are obtained.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170613
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    Nonrigidity effects of fragments of membrane-active complexonsPresented at the International Conference on Quantum Chemistry, Biology, and Pharmacology held at the Institute for theoretical Physics, Kiev, U.S.S.R., 18-22 September, 1978. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1229-1235 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The nonrigid molecule symmetry group for methylamine is determined as a set of permutations and permutation inversions for two situations. In the first case the internal rotations of the methyl group and NH2 group are included and the second case the transition of a hydrogen atom from the methyl group to NH2 group is also included. In both cases the energy level splitting of the rigid model of the methylamine is found, nuclear statistical weights of the split levels are calculated, and sections rules for the allowed dipole transitions are given.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170617
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  • 78
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    New method for approximate Hartree-Fock calculations using density approximations and coulomb field corrections. I (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1111-1123 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Une méthode est proposée, qui réduit considérablement le travail numérique dans un calcul HF en réduisant le nombre d'intégrales à deux électrons qui doivent ětre calculées. Les procédés suivants sont utilisés: (i) la densité électronique est approximée par un petit nombre de fonctions pour la partie de Coulomb de la matrice HF; (ii) cette densité approchée est modifiée pour améliorer son potentiel; (iii) dans la partie d'échange une fonction de base χ est remplacée par une fonction \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} avec un nombre moindre de lobes gaussines; (iv) l'érreur causée par ce remplacement-ci est réduite par une modification des densités \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} dans les intégrales d'échange. Le temps de calcul pour les intégrales est réduit par un facteur 6 pour des molécules contenant cinq atomes de la première ligne comme par exemple CF4, si l'on utilise une base 7S/3P contractée à (5, 1, 1/3). Le temps augmente approximativement avec n3, si n est le nombre de lobes gaussiens.
    Kurzfassung: Eine Methode wird vorgeschlagen, welche den numerischen Aufwand von Hartree-Foch Rechnungen dadurch verringert, indem die Zahl der zu berechnenden Zweielektronenintegrale reduziert wird. Dabei werden folgende Konzepte verwendet: (i) Zur Berechnung des Coulombanteils der HF Matrix wird die Elektronendichte durch wenig Funktionen approximiert. (ii) Die approximierte Dichte wird so modifiziert, daß ihr Potential verbessert wird. (iii) Zur Berechnung des Austauschanteils wird eine Basisfunktion χ durch eine Funktion \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} ersetzt, welche weniger Gauss-lobes enthält. (iv) Der dadurch hervorgerufene Fehler wird durch eine Änderung der in den Austauschintegralen vorkommenden Dichten \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} reduziert. Für Moleküle, welche 5 Atome der 1. Reihe enthalten, wie z.B. CF4, wird die Rechenzeit für den Integralteil um den Faktor 6 reduziert, wenn eine 7S/3P Basis kontrahiert zu (5, 1, 1/3) verwendet wird. Die Integralzeit nimmt etwa mit der 3. Potenz der Zahl der Gauss-lobes zu.
    Notizen: A method is proposed that reduces the computational effort of HF calculations considerably by reducing the number of two-electron integrals that have to be calculated. The following concepts are used: (i) approximation of the electron density by only few functions for the Coulomb part of the HF matrix; (ii) modification of this approximate density, to improve its Coulomb field; (iii) in the exchange part, a basis function χ is replaced by a function \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi $\end{document} consisting of fewer Gaussian lobes; (iv) the error caused by this replacement is reduced by a modification of the densities \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \chi _i \tilde \chi _j $\end{document} in the exchange integrals. The computation time of the integral part is reduced by a factor 6 for molecules containing five first-row atoms as, e.g., CF4, if one uses a 7S/3P basis set contracted to (5, 1, 1/3). The integral time increases roughly with n3, if n is the number of Gaussian lobes.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170607
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  • 79
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    Optical oscillator strengths for lithium (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 17 (1980), S. 1179-1184 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Un simple potentiel analytique avec deux paramètres et ajusté pour reproduire les niveaux expérimentaux est utilisé pour engendrer des fonctions d'onde pour l'état fondamental et quelques états excités de l'atome de lithium. Avec ces fonctions d'onde, l'approximation de Born et le schema de couplage LS de Russell-Saunders nous calculons les forces d'oscillateur optiques pour un nombre d'excitations à partier de l'état fondamental 1s22s(2S1/2). Les résultats sont comparés aux valeurs expérimentales et à ceux obtenus d'autres calculs.
    Kurzfassung: Ein einfaches analytisches Zweiparameterpotential, angepasst um die experimentellen Energieniveaus zu reproduzieren, wird für die Erzeugung von Wellenfunktionen für den Grundzustand und einige angeregten Zustände des Lithiumatoms angewandt. Mit diesen Wellenfunktionen, der Bornapproximation und dem Russell-Saunders'schen LS-Kopplungsschema werden die optischen Oszillatorenstärken für verschiedene Anregungen vom Grundzustand 1s22s(2S1/2) berechnet. Die Resultate werden mit Experimentalwerten und Resultaten anderer Berechnungen verglichen.
    Notizen: A simple two-parameter analytic potential adjusted so as to reproduce the experimental energy levels is used to generate wave functions for the ground and excited states of the lithium atom. Using these wave functions in conjunction with the Born approximation and the Russell-Saunders LS-coupling scheme, we calculate the optical oscillator strengths for various excitations from the 1s22s(2S1/2) ground state. The results are compared to experiment and other calculations.
    Zusätzliches Material: 2 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560170611
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    Collision theory of bimolecular and unimolecular reactions and its experimental test (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 263-273 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180137
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  • 81
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    Binding energies at different momenta for the valence orbitals of HCl by the binary (e, 2e) method (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 275-280 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The binding energy spectra for the valence orbitals of hydrogen chloride have been obtained using the binary (e,2e) method at 1200 eV. The strength of the innermost valence orbital (4σ) is severely split among several ion states in the energy range 25 to 41 eV. The measured cross sections are compared with results of calculations using contracted Gaussian basis sets of double-zeta quality, and with a one-particle Green's function calculation.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180138
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  • 82
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    Comparison between intervalence charge transfer and molecular tautomerism (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 307-310 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The charge exchange process in the intervalence (mixed-valence) system is interpreted in terms of the nonstationary state mechanism which is a well-known approach for rationalizing the molecular tautomerism process. The two kinds of processes are viewed in a close analogy in the sense that both involve a pair of near-degenerate levels in a double-well potential. However, a comparison is made between the two cases to demonstrate that an electron moves not only faster but also farther in distance than a nucleus does.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180143
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  • 83
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    Vibrational spectra of molecules in the Hartree-Fock dielectric screening approachWork supported by a research grant from the Sponsored Research Committee of Control Data Corporation, Minneapolis, Minnesota. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 311-315 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Traditionally, the calculation of the vibrational spectra of molecules involves at one point or another a numerical differentiation procedure. Such a method has some serious drawbacks both in efficiency and in accuracy. In this paper, an alternative method based on linear response theory is presented. The second derivative of the ground-state energy is expressed in terms of the electron density response matrix by means of perturbation theory. The unperturbed wave functions are obtained from the Hartree-Fock equation. First-order perturbation theory applied to this equation leads to the Hartree-Fock linear response. As an illustration of this method the vibrational frequency of a H2 molecule is calculated. The result is 1.348 × 1014 Hz as compared to the experimental value of 1.319 × 1014 Hz. This method is also applicable in the calculation of the phonon dispersion curves of solids.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180144
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  • 84
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    Calculation of the determinant of the adjacency matrix and the stability of conjugated molecules (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 331-338 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new approach to evaluate the determinant of the adjacency matrix is presented in this paper.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180147
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    Masthead (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180201
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    Chemical graph theory: Modeling the thermodynamic properties of molecules (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 369-380 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Graph- and information-theoretical indices were recently developed as quantitative structural characteristics of molecules. In this paper they are found to correlate well with a number of molecular properties of alkylbenzenes: heats of formation, combustion (both in liquid and gas phase) and vaporization, molecular volume, boiling point, and parachor. The topological information index and the number of carbon atoms are taken as variables. The correlation coefficient was found to be equal or close to 1. In three cases the mean relative error is less than 0.1%, in another three cases it is within the range 0.2-0.4%, and for boiling points only it is 1.25%. The proposed approach is compared with the additive scheme of Tatevskii.
    Zusätzliches Material: 4 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180206
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  • 87
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    Electronic structure of transition-metal complexes. I. Parametrization for CNDO/2 method (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 403-408 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new parameterization for the first transition metal has been proposed in the framework of CNDO/2 method. We carried out CNDO/2 calculation of hexamine complexes [M(NH3)6]2+ and hexa-aquo complexes [M(OH2)6]2+ in the high spin state where M = Mn, Fe, Co, Ni, and Cu, using new parameters. It is shown that the calculated order of binding energy is Mn—L 〈 Fe—L 〈 Co—L 〈 Ni—L ≈ Cu—L (where L means the ligand), and is in good agreement with experiment. We discussed how the orbital nodes affect the nature of bonding between metal and ligand.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180210
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  • 88
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    Field correlation effects on the resonant light scattering (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 293-300 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Effects of incident photon field coherence on resonant light scattering have been investigated. In order to obtain the scattering intensity and the photon counting rate, an expression for the reduced density matrix for the scattered field has been derived. The expression involves the first-order correlation function of the incident field. The relation between the line shape of the scattered light and the bandwidth of the incident field has been clarified. Model calculations of the photon counting rate have been performed in the case of an incident field without first-order coherence. In our treatment, the transverse and longitudinal relaxation constants have been taken into account by using the impact approximation.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180141
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  • 89
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    Digitale Medien
    Moment expansion method to calculate vibrational frequencies of molecules and solids (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 317-321 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The vibrational properties of a quantum system are determined by the density response matrix. In linear response theory this quantity is connected to the polarizability matrix, which can be expressed in terms of a double summation over one-particle energies and wave functions. In has been shown that this expression is not useful in the calculation of vibrational frequencies because of the very slow convergence of the summation in terms of the unoccupied states. In this paper, a different but equivalent expression is presented using a continued fraction. The resulting expression contains only one summation over the occupied states, solving in this way all the problems connected with the sum-over-states expression of the polarizability matrix. The elimination of all the unoccupied states via the use of the moment formula turns out to be a crucial step in the solution of the problem of the first-principles calculation of the vibrational spectra of molecules and solids.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180145
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  • 90
    Digitale Medien
    Digitale Medien
    Normal-mode vibrational frequencies and thermodynamic properties of uracil and 4-hydroxyuracil (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 323-329 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Normal-mode vibrational frequencies were obtained for uracil and 4-hydroxyuracil with the MINDO/3 SCF method. MINDO/3 vibrational frequencies and the moments of inertia for STO-3G optimized geometries yielded a ΔST0 for U ⇄ U* of 1.06 e.u./mol by standard statistical thermodynamic equations. ΔGT0 is then 6.29 kcal/mol in the gas phase for U ⇄ U*. The reaction field continuum model of solvent effect lowers ΔGT0 to 5.3 kcal/mol in aqueous solution. The tautomeric equilibrium constant in solution is then 1.3 × 10-4, in good agreement with experimental values.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180146
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  • 91
    Digitale Medien
    Digitale Medien
    β--Decay effect on the proton movement in the pyridine-pyrrole hydrogen-bonded system (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 515-519 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The potential-energy curves for the movement of proton along the hydrogen-bond direction were calculated for the parent and cations produced from the β- decay of pyridine-pyrrole labeled by tritium (3H) or carbon-14(14C). For all cations the double minimum potential is predicted to be formed, and the activation energy for the proton transfer from one well to the other is about 10.0 kcal/mol, which is much lower than that in the (NH2—H—NH2)+ ion. A positional effect of nuclear transformation is scarcely expected in 3H β- decay, whereas a slight positional effect may be expected in 14C β- decay.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180222
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  • 92
    Digitale Medien
    Digitale Medien
    QCLDB - Quantum chemistry literature data base - a trial (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 393-396 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A brief account of a quantum chemistry literature data base (QCLDB) is described, which contains the key information of about 2000 papers of ab initio calculations of atoms and molecules published in 1977-1979. The QCLDB is stored in a computer and can be sorted and rearranged into author and substance indices. Selection of the items for each paper in a computer-readable data base is discussed.
    Zusätzliches Material: 1 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180208
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  • 93
    Digitale Medien
    Digitale Medien
    Rotational tunneling of methane on the surface of graphite (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 641-644 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Neutron scattering spectra from methane molecules adsorbed on a surface of graphite were observed by Newbery et al. They found four inelastic peaks in the temperature range lower than 30°K and assigned them to transitions between rotational tunneling states of methane molecules. This system was investigated by introducing both the interaction between methane molecules and that between a methane molecule and carbon atoms of graphite in order to explain the observed spectrum. It is shown that the system can be analyzed in terms of an effective field with tetrahedral symmetry.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180239
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  • 94
    Digitale Medien
    Digitale Medien
    Masthead (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980) 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180301
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  • 95
    Digitale Medien
    Digitale Medien
    Gaussian matrix elements of the operator X12ρ: Reduction to confluent hypergeometric functions (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 695-708 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new method has been proposed for calculating the Gaussian matrix elements of the interaction operator represented by an arbitrary degree of interelectron distance X12ρ. The method is based on the expansion of two-electron integrals as the sum of one-electron integrals which in turn admit compact operator representation in terms of confluent hypergeometric functions. The generating differential operator has been shown to be related to the modified Hermitian polynomials. The standard structure of the special functions encountered in this approach is useful in studying the analytical behavior of the integrals and makes it possible to obtain for these integrals recurrence relations, direct algebraic expressions in the forms of finite sum of confluent hypergeometric functions, integral representations, and asymptotic properties. Unlike the usual methods based on integral transformation of the interaction operator, the proposed approach has a wider field of application, and in addition, leads to compact and convenient analytical expressions. The idea of using differential properties of integrals to simplify the integrand structure gives the proposed approach a certain resemblance to that suggested by Boys but not developed in detail in his pioneer work.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180305
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  • 96
    Digitale Medien
    Digitale Medien
    Local behavior of hückel parameters (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 775-782 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Properties of Hückel parameters are investigated by using a mapping concept. The mapping is constructed by means of the Linderberg relation. No efforts are made to get a numerically correct description of the Hückel parameters.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180311
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  • 97
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    Digitale Medien
    Evaluation of MINDO/3 calculations in simple amides, ureas, and heterocycles of biological interest (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 797-810 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The performance of the MINDO/3 method has been evaluated in simple heteroatomic molecules that are representative of several important biological systems. Molecular geometries are accurate to within 0.04 Å for bond lengths, and 3° for most bond angles. Dipole moments and charge distributions are estimated satisfactorily, and ionization potentials are predicted to an accuracy of 0.5 eV. The method is less accurate in estimating the ionization of some upper level σ orbitals. The overall evaluation shows that MINDO/3 provides a good description of the geometries and electronic properties of the molecules studied. The results of MINDO/3 calculations in several other chemical systems are also reviewed.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180313
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  • 98
    Digitale Medien
    Digitale Medien
    SCF CI MO calculations on the base-base interactions in dinucleoside monophosphates (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 439-448 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: In order to elucidate further details of RNA conformations we have studied base stacking in dinucleoside monophosphates (DNP's) using UV difference spectra and the hypochromic effect. SCF CI MO calculations according to PPP and MIM approximations were carried out for six pyrimidine-containing DNP's in each of several stacking geometries. The calculated and plotted difference spectra were fitted to the experimental spectra. Different DNP's showed distinct geometries in the range of the helix angle of 35°. From our results we conclude that there is a microstructure in the helix. This would imply an additional content of information in this macromolecule, a higher precision in nucleic acid interactions, and make possible the prediction of the conformation of polynucleotides.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180213
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  • 99
    Digitale Medien
    Digitale Medien
    MO Study on the photochemical isomerization of isoxazole (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 463-468 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The reaction mechanism of photoisomerization of isoxazoles to oxazoles through azirine intermediates is investigated theoretically by means of ab initio MO CI calculations. Azirine intermediates in S1 state [(n →*) state of the carbonyl chromophore] cause the C—N bond rupture of azirine ring and transform to isoxazoles via intersystem crossing to T1 state. On the other hand, azirine intermediates in S2 state [(n →*) state of the ketimine chromophore] lead to the C—C bond rupture of azirine ring and convert to oxazoles via intersystem crossing to T1 state.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180216
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  • 100
    Digitale Medien
    Digitale Medien
    Calculated optical spectrum of model oxyheme complex (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 481-492 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The optical spectrum of a model oxyheme complex has been calculated using a new intermediate neglect of differential overlap (INDO-SCF-CI) method that allows for the inclusion of configuration interaction and transition metals. In addition to the porphyrin π→π* transitions common to all heme proteins, four weak x,y polarized transitions observed only in oxyheme complexes have been calculated and assigned to excitations involving the lowest-empty highly delocalized (Oπ, dπ) orbital. Two broad z-polarized bands observed in the single-crystal polarized absorption spectra of oxymyoglobin and hemoglobin have also been calculated. Controversy exists over the assignment of these transitions and, in particular, over the extent of involvement of the oxygen ligand. Our calculations assign the weaker near-IR visible band mainly to the d σ dπ→ dπ* excitations and the more intense UV band mainly to a2u → dσ* excitations. While significant participation (25%) of the highly delocalized (Oπ, dπ) virtual orbital is also found, these z-polarized transitions need not be totally unique to oxyheme complexes, in keeping with experimental observation.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180218
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