Analyses of the partition coefficient, log P, using ab initio MO parameter and accessible surface area of solute molecules

Journal of Pharmaceutical Sciences
Hiroshi ChumanToshio Fujita

Abstract

To analyze the log P(sol/w) values (sol: n-octanol or chloroform, w: water) in the framework of the molecular orbital (MO) procedure, we selected solute descriptors such as the solvation energy difference between aqueous and organic solvent phases and the "surface" area of solute molecules to which water molecules are accessible. The solvation energy of solute molecules in their minimum free-energy conformation was calculated using the ab initio self-consistent reaction field-MO method with the conductor-like screening model. The experimentally measured log P(sol/w) value of various solutes except for those of amphiprotics was shown to be analyzable reasonably well by the MO model with additional descriptors for the hydrogen-bonding patterns in the solute-solvent interactions.

Citations

Mar 4, 2008·SAR and QSAR in Environmental Research·H Chuman
Jul 20, 2016·Journal of Chemical Theory and Computation·Caitlin C BannanDavid L Mobley
Sep 6, 2005·The Journal of Toxicological Sciences·Satoshi FurukawaIzumi Ogawa
Oct 13, 2006·Molecular Diversity·Quan LiaoShengang Yuan
Jun 25, 2021·Journal of Chemical Information and Modeling·Panagiotis C PetrisJohannes G E M Fraaije
Jan 30, 2010·Journal of Chemical Information and Modeling·Christian KramerTimothy Clark
Apr 6, 2005·Journal of Chemical Information and Modeling·Laura K Schnackenberg, Richard D Beger
Jul 21, 2006·The Journal of Physical Chemistry. B·Kazuto SatoSeiichiro Ten-no

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