Estimating the sorption of neutral organic compounds by soil from water using surrogate chromatographic models

When assessing the fate and distribution of chemicals, the soil-water sorption is one of the most important physicochemical properties considered in environmental monitoring applications, particularly for emerging environmental contaminants. Since the experimental determination of the soil-water sorption coefficient ( K oc) is time-consuming, tedious, and expensive, various estimation methods are often sought after. The solvation parameter model is a widely used linear free energy relationship model for estimating environmental and biophysical properties. In this work, we screened solvation parameter model system constants of reversed-phase liquid chromatography and micellar electrokinetic chromatography systems to identify surrogate chromatographic systems to estimate the sorption of neutral organic compounds by soil from water. The Ascentis C 18 stationary phase having the mobile phase system of methanol-water (1:1) with a prediction error for log K oc of 0.15 to 0.20 log units and the micellar electrokinetic chromatography system comprising 50 mM sodium dodecyl sulfate, 20 mM sodium phosphate-sodium tetraborate buffer at pH = 8 with a prediction error for log K oc of 0.11 to 0.15 log units are suitable surrogate systems to estimate soil-water sorption of neutral compounds.