||Structure-Activity Relationships and Pharmacokinetics: A Comparative Study of Hydrophobicity, Van der Waals' Volume and Topological Parameters.
Basak, S. C. ;
Gieschen, D. P. ;
Magnuson, V. R. ;
Harriss, D. K. ;
||Minnesota Univ.-Duluth.;Environmental Research Lab.-Duluth, MN.
Molecular structure ;
Van der Waals equation ;
Transport properties ;
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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.