Improved prediction of octanol-water partition coefficients from liquid-solute water solubilities and molar volumes.

A volume-fraction-based solvent-water partition model for dilute solutes, in which the partition coefficient shows a dependence on solute molar volume (V), is adapted to predict the octanol-water partition coefficient (K(ow)) from the liquid or supercooled-liquid solute water solubility (Sw), or vice versa. The established correlation is tested for a wide range of industrial compounds and pesticides (e.g.