Modeling octanol/water partition coefficients by molecular topology: chlorinated benzenes and biphenyls
Models based on chemical structure were developed for the accurate predictions of octanol/water partition coefficients (log K ow ) for chlorinated benzenes and biphenyls (PCBs). The molecular connectivity indices and other topological properties, readily available for all chemicals, were used as molecular descriptors. In the modeling process only K ow data measured by the direct slow-stirring method have been used. Derived models account for 99.9% of the variation in the log K ow data, and partition properties are described best by the 0 χ v index