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

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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 (ΔH0p) of partition, and hence the entropy term (ΔS0p) as well, without recourse to the van't Hoff plot after variable temperature experiments. Linear correlations are observed between the observed values of ΔG0p, ΔH0p, and ΔS0p and molar volumes of alcohols. In these correlations, ΔH0p and ΔS0p can clearly discriminate between methyl- and halogen-substituted alcohols whereas ΔG0p cannot. The thermodynamic parameters have also been examined by novel quantitative structure-activity relationship (QSAR) analysis. The enthalpy term ΔH0p is found to afford simple and straightforward correlations with reported biological activities. The origin of this finding is discussed.

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