CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities
ALAN ROY KATRITZKY, Subbu Perumal, Ruslan Petrukhin, Erich Kleinpeter · Journal of Chemical Information and Computer Sciences · 2000
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 descriptors of the hydantoins obtained using the CODESSA program from the AM1-optimized geometry and electron wave functions. This study discloses enhanced correlations of the lipophilicities with the molecular descriptors, wherein the influence of the entropy factor is found to predominate.