Quantitative Structure–Property Relationship Studies on Ostwald Solubility and Partition Coefficients of Organic Solutes in Ionic Liquids

Interactions of solutes with diverse ionic liquid solvents have been investigated by quantitative structure–property relationship (QSPR) methodology. Ostwald solubility coefficients and partition coefficients of organic solutes in eight different ionic liquids are correlated by molecular descriptors calculated solely from their structures. Two- to four-parameter best multilinear regression models were obtained with coefficients of determination ranging from 0.913 to 0.992. Additionally, several models were obtained with the same descriptors for all eight ionic liquids (ILs). Charge-related type descriptors contributed significantly to most of the models. The QSPR models were validated using the leave-one-out cross validation method.