Predicting the equilibrium partitioning of organic compounds using just one linear solvation energy relationship (LSER)

Abstract

It has been shown before that all kinds of equilibrium partition data can be described by Abraham's LSER equations. Two types of LSER equations are used, one for liquid–liquid and one for liquid–air partitioning. Here it is suggested that one LSER equation with a different combination of descriptors can replace the two equations that have been used so far. The overall performance of this single LSER equation is identical to the two equations used before. Further advantages of the new LSER equation are: (a) the thermodynamic cycle can be applied and (b) it appears to give better results for highly fluorinated compounds.