The complete 2025 Wayne State University compound 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 (seven for compounds that exhibit variable hydrogen-bond basicity) to characterize the capability of non-ionic compounds to interact with their environment. McGowan's characteristic volume (V) and excess molar refraction (E) for liquids at 20 °C can be calculated from structure and a refractive index value in the case of E. The other descriptors identified as dipolarity/polarizability (S), overall hydrogen-bond acidity (A),overall hydrogen-bond basicity (B or B°), the gas-liquid partition constant at 25 °C (L), and E for solids at 20 °C are experimental values assigned from retention factor measurements by gas, reversed-phase liquid, and micellar and microemulsion electrokinetic chromatography and liquid-liquid partition constants using the Solver method. The assembled descriptor database of 387 varied compounds (hydrocarbons, alcohols, aldehydes, anilines, amides, halohydrocarbons, esters, ethers, ketones, nitrohydrocarbons, phenols, steroids, organosiloxanes, and N-heterocyclic compounds) provide improved precision and predictive capability compared with the WSU-2020 descriptor database. The expanded and updated WSU-2025 descriptor database replaces the WSU-2020 descriptor database.

Keywords: Compound descriptors; Gas chromatography; Intermolecular interactions; Liquid-liquid partition constants; Reversed-phase liquid chromatography; Solvation parameter model; Solver method.