Determination of partition coefficients and aqueous solubilities by reverse phase chromatography--II : Evaluation of partitioning and solubility models

Abstract

Part I of this series examined the chemical and thermodynamic principles underlying the solubility and partitioning characteristics of non-electrolyte organic compounds in aqueous systems. It further considered those concepts which interrelate solubility and partitioning phenomena with retentive behavior in reverse phase liquid chromatography. Conceptual and predictive models which intercorrelate solubility, octanol/water partitioning, and reverse phase retention times were developed. Part II of the series evaluates the relative predictive abilities of these models for a wide range of different classes of organic pollutants. The results reveal that the reverse phase liquid chromatography models developed in Part I provide good estimates of octanol/water coefficients and aqueous solubilities from experimentally determined chromatographic retention times. Models structured to predict aqueous solubilities from octanol/water partition coefficient data were also found to provide reasonable estimates, but require as input physical and chemical parameters which are not readily accessible.