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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
