Wayne State University experimental descriptor database for use with the solvation parameter model

Abstract

The solvation parameter model is a well established quantitative structure-property relationship model suitable for describing the contribution of intermolecular interactions in a wide range of separation, chemical, biological and environmental processes. The model employs six descriptors for neutral compounds to describe their capability to interact with their environment of which only one, McGowan's characteristic volume (V) is available by calculation for compounds with a known structure. The other five descriptors are derived from experimental data, the refractive index at 20 °C for the excess molar refraction (E), at least for liquids, and the dipolarity/polarizability (S), hydrogen-bond acidity or basicity (A and B) and gas-liquid partition constant on n-hexadecane at 25 °C (L) typically from chromatographic measurements using gas, liquid or micellar electrokinetic chromatography, liquid-liquid partition, or solubility. In this article a descriptor database is assembled utilizing gas and reversed-phase liquid chromatography retention factors and liquid-liquid partition constants determined in a single laboratory to facilitate control over the experimental techniques employed together with a general set of selection tools to identify systems likely to result in unreliable experimental values for specific compounds. The assembled descriptors for a wide range of varied compounds are expected to be more robust for characterizing separation systems than those currently in use.