Predicting biophysical properties of small molecules from chromatographic measurements and the solvation parameter model

Abstract

Biopartitioning processes are challenging to study and often require the sacrifice of multiple animals. Therefore, it is more practical and cost-effective to correlate these processes with easily determined properties, such as chromatographic retention data, or to make predictions based on structural descriptors such as quantitative structure-property relationships or linear free energy relationships. Abraham's solvation parameter model uses six solute properties to characterize the interactions responsible for the transfer of neutral compounds between immiscible phases in chromatographic or biological systems. This review discusses the prediction of biological properties of small molecules from chromatographic measurements and the solvation parameter model. It covers the characteristics of solute descriptors in the solvation parameter model, as well as experimental approaches for their determination. Additionally, it explores recent applications of the solvation parameter model in characterizing biological systems and its use in identifying surrogate chromatographic models for predicting biological properties.