This review focuses on the use of linear solvation energy relationships (LSERs) to
understand the types and relative strength of the chemical interactions that control retention …

The solvation parameter model is now well established as a useful tool for obtaining
quantitative structure–property relationships for chemical, biomedical and environmental …

We present a group contribution method (SoluteGC) and a machine learning model
(SoluteML) to predict the Abraham solute parameters, as well as a machine learning model …

Partitioning behavior of organic chemicals has tremendous influences on their
environmental distribution, reaction rates, bioaccumulation, and toxic effects. Polyparameter …

This work presents a simple computational methodology to determine new theoretical
molecular descriptor scales convenient for use in QSPR correlations and the analysis of …

The transfer of neutral compounds between immiscible phases in chromatographic or
environmental systems can be described by six solute properties (solute descriptors) using …

Solute descriptors have been widely used to model chemical transfer processes through
poly-parameter linear free energy relationships (pp-LFERs); however, there are still …

Polyfunctional ionogenic compounds are unique in that they sorb to environmental solids at
multiple receptor sites via multiple interaction mechanisms. However, existing sorption …

Due to their increased polarity, many contemporary biologically active chemicals exhibit acid
functions and may thus dissociate to their anionic conjugated base at pH values typically …

Water-to-polydimethylsiloxane (PDMS) and gas-to-PDMS sorption coefficients have been
compiled for 170 gaseous and organic solutes. Both sets of sorption coefficients were …