Record Display for the EPA National Library Catalog


Main Title Structure-Activity Relationships and Pharmacokinetics: A Comparative Study of Hydrophobicity, Van der Waals' Volume and Topological Parameters.
Author Basak, S. C. ; Gieschen, D. P. ; Magnuson, V. R. ; Harriss, D. K. ;
CORP Author Minnesota Univ.-Duluth.;Environmental Research Lab.-Duluth, MN.
Year Published 1982
Report Number EPA-R-807566; EPA-600/J-82-393;
Stock Number PB84-110642
Additional Subjects Molecular structure ; Van der Waals equation ; Topology ; Pharmacology ; Drugs ; Transport properties ; Metabolism ; Anesthesia ; Reprints ; Pharmacokinetics ; Hydrophobicity ; Numerical solution
Library Call Number Additional Info Location Last
NTIS  PB84-110642 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 5p
While log P appears to be the sole determinant of log T, some theoretical studies indicate that there is a definite 'steric basis of hydrophobicity' because the dominant source of energy for hydrophobic interactions of solute in water depends on molecular shape and size. Moreover, some recent studies, where log P is highly correlated with V(w) and topological indices, provide further evidence for the geometrical/topological basis of hydrophobic behavior. This may be the reasons for the excellent correlation of log T with V(w) and other topological steric parameters. The dependence of lipophilicity of the barbiturates upon molecular shape and size is evident from the correlation of log P.