Thermochemical Aspects of Partition of Methyl- and Halogen-Substituted Alcohols in 1-Octanol/Water and a Novel Regression Analysis of Alcohol Toxicities

概要

論文の詳細を見る
Thermodynamic parameters have been measured for alcohol partitioning in the widely used 1-octanol/water system in order to examine thermochemical aspects of partitioning quantitatively. A titration calorimetry is adopted for the experimental procedure, which can afford the partition coefficient and enthalpy (ΔH^0_p) of partition, and hence the entropy term (ΔS^0_p) as well, without recourse to the van't Hoff plot after variable temperature experiments. Linear correlations are observed between the observed values of ΔG^0_p, ΔH^0_p, and ΔS^0_p and molar volumes of alcohols. In these correlations, ΔH^0_p and ΔS^0_p can clearly discriminate between methyl- and halogen-substituted alcohols whereas ΔG^0_p cannot. The thermodynamic parameters have also been examined by novel quantitative structure-activity relationship (QSAR) analysis. The enthalpy term ΔH^0_p is found to afford simple and straightforward correlations with reported biological activities. The origin of this finding is discussed.
社団法人日本薬学会の論文
1991-05-25