Prediction of Physicochemical Properties Using a Semi-Empirical Group Contribution Approach
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Considerable effort has been directed in the past toward understanding the relationship between molecular structure and the distribution-transport characteristics of chemicals and drugs. Although distribution is an equilibrium process and transport is a rate process, transport is subject to distribution for all passive diffusion processes and for most active transport phenomena in their presaturation phase. For example, a substantial portion of drug absorption involves partitioning into the rate-controlling membrane. The lipophilic-hydrophilic balance of ophthalmic drugs, for instance, largely determines their transcorneal absorption rate. Similarly, the rate of GI absorption of passively absorbed drugs usually depends on their ability to partition into the rate-determining barrier membrane. This condition is also true for dermal agents.
KeywordsEntropy Change Carbon Number Group Contribution Regular Solution Theory Free Energy Model
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- 1.I. Langmuir, Colloid Symp. Monogr., 3, 48 (1925).Google Scholar
- 2.J.A.V. Butler, D. W. Thomson, and W. H. Maclennan, J. Chem. Soc., 1933, 674.Google Scholar
- 4.S.S. Davis, T. Higuchi and J. H. Rytting, in “Advances in Pharmaceutical Sciences,” vol. 4, H. S. Bean, A. H. Beckett and J. E. Carless, Eds., Academic, London, England, 1974, pp. 73–261.Google Scholar
- 7.J. J. van Laar, Z. Phys. Chem., 72, 723 (1910).Google Scholar
- 8.F. Dolezalek, Z. Phys. Chem., 64, 727 (1908).Google Scholar
- 9.J. H. Hildebrand and R. L. Scott, “The Solubility of Nonelectrolytes,” Reinhold, New York, N.Y., 1950.Google Scholar
- 19.B. D. Anderson, Ph. D. Dissertation, The University of Kansas, 1977.Google Scholar
- 20.B. D. Anderson in “Physical Chemical Properties of Drugs”, S. H. Yalkowsky, A. A. Sinkula and S. C. Valvani, eds., Marcel Dekker, Inc., pp. 231–266 (1980).Google Scholar
- 21.Braxton, Ph.D. Dissertation, The University of Kansas, 1988.Google Scholar