Simple method of calculating octanol/water partition coefficient

I Moriguchi, S Hirono, Q Liu, I NAKAGOME… - Chemical and …, 1992 - jstage.jst.go.jp
I Moriguchi, S Hirono, Q Liu, I NAKAGOME, Y MATSUSHITA
Chemical and pharmaceutical bulletin, 1992jstage.jst.go.jp
抄録 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 …
抄録
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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