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  • 1
    Electronic Resource
    Electronic Resource
    Development of an automatic estimation system for both the partition coefficient and aqueous solubility (1991)
    Springer
    Journal of computer aided molecular design 5 (1991), S. 149-166 
    Details
    ISSN: 1573-4951
    Keywords: Aqueous solubility ; Partition coefficient ; Hydrophobicity ; Group contribution method ; Drug design ; Structure-property correlation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A computer program has been developed for estimating both the partition coefficient between 1-octanol and water phases and the aqueous solubility from the structural formula. This system is an extended version of a previously described program entitled CHEMICALC for the automatic estimation of the partition coefficient. The aqueous solubility is estimated via two pathways. The first is based on the linear relationship between logarithms of the aqueous solubilities of 497 compounds and their estimated 1-octanol/water partition coefficients. In the second, combined handling of two available group contribution methods of Irmann [Chem. Ing. Tech., 37 (1965) 789] and Wakita et al. [Chem. Pharm. Bull., 34 (1986) 4663] is adopted according to compound type. Some revisions and extensions of the methods for estimating the aqueous solubility have been made in both pathways, and the accuracy of the estimated aqueous solubilities for 497 compounds is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00129753
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Automatic log P estimation based on combined additive modeling methods (1990)
    Springer
    Journal of computer aided molecular design 4 (1990), S. 155-198 
    Details
    ISSN: 1573-4951
    Keywords: Partition coefficient ; Property estimation ; Hydrophobicity ; Lipophilicity ; Group-contribution method ; Drug design ; Structure-property correlation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary A program for the automatic estimation of the logarithm of the partition coefficient between 1-octanol and water phases (log P) has been developed as a component of a system entitled CHEMICALC (Combined Handling of Estimation Methods Intended for Completely Automated Log P Calculation). Log P values are calculated based on additive group contributions to log P. Three sets of groups are defined, and their contributions have been derived from the experimental log P values of 1465 molecules. The system divides a structural formula of a compound of interest into the groups whose increments are provided and then calculates its log P value. All processing after structure input is fully automated. This system has been tested for predicting the log P values of 1686 compounds. The accuracy is sufficient for many practical purposes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00125317
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Gas-Sparged bioreactors for CO2 fixation by Dunaliella tertiolecta (1995)
    Chichester : Wiley-Blackwell
    Journal of Chemical Technology AND Biotechnology 62 (1995), S. 351-358 
    Details
    ISSN: 0268-2575
    Keywords: carbon dioxide ; factorial design ; microalgae ; hydrodynamic stress ; bubble-column bioreactor ; Chemistry ; Biochemistry and Biotechnology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Process Engineering, Biotechnology, Nutrition Technology
    Notes: Two kinds of bioreactors, a bubble-column and an air-lift bioreactor, have been designed. The influence of operating conditions such as medium composition, light intensity, carbon dioxide concentration in the flushing gas, culture temperature, and gas flow rate, on photosynthesis of Dunaliella tertiolecta were studied using a chemometrics approach. The bubble-column bioreactor system was shown to be advantageous over the air-life because of a weaker intensity of hydrodynamic stress derived from gas bubble dispersion and culture broth mixing. Optimal conditions for carbon dioxide fixation or maximal growth rate were determined. The effect of hydrodynamic shear forces on the algal wall produced by gas bubbling was identified as one of the most significant factors for algal growth.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jctb.280620407
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    Paper (German National Licenses)
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