Solvation parameters for the 209 PCBs: calculation of physicochemical properties

Abstract

Descriptors in the Abraham equations for all the 209 PCBs have been obtained from literature chromatographic data. The six descriptors suffice for the prediction of water to octanol partitions, and for the prediction of various water to solvent and gas to solvent partitions, solubility in water, and water to micelle partition. For water to octanol, gas to dry octanol, gas to wet octanol, solubility of the solid PCBs in water, and gas to water processes, our predictive values agree excellently with the adjusted experimental values of Li et al. for sixteen particular PCBs, and with other experimental observations. We use our predictions to shed light on Henry’s law constants of PCBs in water, which are the inverse of gas to water partitions.