Abstract
Partition coefficient (log K ow ) values of 103 compounds in four different solvent-water systems (alkane-water, octanol-water, chloroform-water and propylene glycol dipelargonate (PGDP)-water - the "critical quartet") were published by Leahy et al. (1992). J. Chem. Soc. Perkin Trans. 2 , pp. 723-731. They used the Abraham LSER (linear solvation energy relationship) descriptors to model the log K ow values in the four systems. The calculation of Abraham LSER descriptors has now been computerized in the ABSOLV program, and we have used ABSOLV , and three other commercial software packages ( HYBOT - PLUS , Molecular Modeling Pro and QsarIS) that calculate descriptors of similar classes, to model partitioning in the four solvent-water systems. Stepwise regression selected broadly similar types of descriptor from each software package to model log K ow values in each solvent-water system. Overall, HYBOT - PLUS gave the best results. The rôle of the various classes of descriptor (size, polarity, polarizability, hydrogen bonding) in modeling partitioning in the four different solvent-water systems is discussed.
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