RELATIONSHIPS BETWEEN MOLECULAR-PROPERTIES AND LOG-P AND SOIL SORPTION (KOC) OF SUBSTITUTED PHENYLUREAS - QSAR MODELS

Molecular modeling techniques were used to establish relationships bet ween the molecular properties of 45 substituted phenylureas and their octanol/water partition coefficient (log P) and soil sorption normaliz ed to organic carbon (K(oc). Log P and K(oc) values were obtained from the literature. The molecular properties were calculated using MOPAC- MNDO molecular orbital methods. The QSAR models based on van der Waals volume, dipole moment, and energy of lowest unoccupied molecular orbi tal produced estimates of log P and K(oc) that correlate well with exp erimental values. The QSAR models appear to be specific to structurall y similar chemicals.