RELATIONSHIPS BETWEEN M O ~ PROPERTIES AND LOG P AND SOIL SORPTION (Koe) OF SUBSTITUTED PHENYLUREAS: QSAR MODELS
نویسندگان
چکیده
Molecular modeling techniques were used to establish relationships between the molecular properties of 45 substituted phenylureas and their octanol/water partition coefficient (log P) and soil sorption normalized to organic carbon (Koc). Log P and Koc values were obtained from the literature. The molecular properties were calculated using MOPAC-MNDO molecular orbital methods. The OSAR models based on van der Waals volume, dipole moment, and energy of lowest unoccupied molecular orbital produced estimates of log P and Koc that correlate well with experimental values. The QSAR models appear to be specific to structurally similar chemicals.
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