QSPRs for Predicting Equilibrium Partitioning in Solvent–Air Systems from the Chemical Structures of Solutes and Solvents

Abstract Poly-parameter Linear Free Energy Relationships (PPLFERs) based on the Abraham solvation model are a useful tool for predicting and interpreting equilibrium partitioning of solutes in solvent systems. The focus this work is neutral organic liquid solvent-air This follow-up to previous (Brown, 2021) which developed predictive empirical correlations between solute descriptors system parameters, allowing parameters be predicted from solvent. A database descriptors, supplemented by predictions, form basis development new Quantitative Structure Property (QSPRs). total 11 QSPRs have been E , S B L s b v l c parameters. were using group-contribution method referred as Iterative Fragment Selection. includes robust internal external validation well-defined Applicability Domain, including estimates prediction uncertainty. System can also combining descriptor correlations. power PPLFERs applied different combinations experimental data, correlations, externally validated partition ratios solvents air. uncertainty log 10 K SA diverse only estimated one unit or less.