Determination of Solute Descriptors for the Solvation Parameter Model by Reversed-Phase Liquid Chromatography Binary and Ternary Solvent Systems: A Case Study

Abstract

The solvation parameter model is a versatile tool validated across various applications for characterizing chromatographic systems and estimating biophysical and environmental properties of interest. The general form of the solvation parameter model for applications where transfer of neutral compounds between two condensed phases uses five solute descriptors, where, except for McGowan's characteristic volume (V), the remaining four descriptors are determined using a combination of reversed-liquid chromatography, gas chromatography, and liquid–liquid partitioning experimental data. In this study, we investigated the determination of solute descriptors for the solvation parameter model using binary and ternary solvent systems in reversed-phase liquid chromatography on a single stationary phase. As a proof of concept, we replicate the descriptor values found in the WSU descriptor database with those of solute descriptors determined using reversed-phase liquid chromatography binary and ternary solvent systems on a single stationary phase for 31 compounds. As a case study, we demonstrated the application of this approach by determining solute descriptors for 13 new compounds using this proposed approach. Standard error values for the estimated descriptors ranged from 0.019 for 1-fluoro-4-nitrobenzene to 0.080 for 4-methylbenzaldehyde.