CODESSA-based theoretical QSPR model for hydantoin HPLC-RT lipophilicities

A quantitative structure property relationship investigation was performed on the lipophilicities of a number of hydantoin derivatives as measured by the RP-HPLC retention times provided by Scholl et al. (Scholl, S.; Koch, A. ; Henning, D.; Kempter, G.; Kleinpeter, E. Struct. Chem. 1999, 10, 355-366) . The lipophilicities (S) were correlated with the theoretical molecular de scriptors of the hydantoins obtained using the CODESSA program from the AM1 -optimized geometry and electron wave functions. This study discloses enhan ced correlations of the lipophilicities with the molecular descriptors, whe rein the influence of the entropy factor is found to predominate.