1-オクタノール スイケイ ブンパイ ケイスウ ノ ジドウスイサン ニテキシタ ケイサンホウ

Abstract Three kinds of new prediction methods for the values of log P, the logarithm of the partition coefficient between 1-octanol phase and water phase, are proposed. The first one is based on regression equations derived from the correlation between log P and constitutive atoms in molecules. This allows rapid calculations of the values of log P for generel compounds within a precision of 0.4 log P units. The second and third ones are based on the group-contribution method. The two use different sets of groups and give excellent estimations for a variety of compounds. All methods proposed are suitable for automatic predictions and also allow an estimation of the distribution of lipophilicity on molecular structures