Chemical and Pharmaceutical Bulletin
Online ISSN : 1347-5223
Print ISSN : 0009-2363
ISSN-L : 0009-2363
Simple Method of Calculating Octanol/Water Partition Coefficient
Ikuo MORIGUCHIShuichi HIRONOQian LIUIzumi NAKAGOMEYasuo MATSUSHITA
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1992 Volume 40 Issue 1 Pages 127-130

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Abstract

A simple method of calculating log P (partition coefficient in octanol/water) has been developed based on the quantitative structure-log P relationship for 1230 organic molecules having a wide variety of structures. The 1230 organic compounds investigated included general aliphatic, aromatic, and heterocyclic molecules together with various drugs and agrochemicals. The predictive structure-log P model obtained by multiple regression analysis involved only 13 parameters for hydrophobic atoms, hydrophilic atoms, their proximity effects, unsaturated bonds, amphoteric property, and several specific functionalities. A saturation effect was recognized in the parameters for hydrophobic and hydrophilic atoms, and unsaturated bonds. The structure-log P relationship was highly significant as the F-statistics=900.4. This simple method appears accurate enough for semiquantitative uses in structure-activity rating studies, especially for quantitative structure-activity relationship in toxicity.

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© The Pharmaceutical Society of Japan
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