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New alternatives for estimating the octanol/water partition coefficient and water solubility for volatile organic compounds using GLC data (Kovàts retention indices)

F. Spafiu,Alice Mischie,P. Ioniță,A. Beteringhe,T. Constantinescu,A. Balaban

Published 2009 in Arkivoc

ABSTRACT

New possibilities for estimating octanol/water partition coefficients (logP) and the water solubility (Sw) were investigated using Kovats retention indices (I) obtained from GLC retention data for 132 volatile organic compounds belonging to 7 different chemical classes (hydrocarbons, alcohols, aldehydes, ketones, carboxylic acids, esters and halogen compounds). Application of the multilinear regression method led to six equations, all involving index I, as follows: (i) direct correlation logP vs. I (eq.1); (ii) logP vs. I , molar refractivity, and surface tension (eq. 2); (iii) logP vs. I and structural characteristics (eqs. 3, 4 and 6); (iv) logP vs. the I/Sw ratio (eq. 5). Excepting eq. 1 (which showed relatively weak correlations), eqs. 2 - 6 can provide reliable values for logP and for logSw as proved by the significant statistical parameters. The general models presented through eqs. 2 - 6 may also be applied in estimation of other biological and/or ecological important properties, which are linearly dependent on the logP or log S w values. By generalization, a new calculation method is suggested (eq. 7), in order to allow the estimation of logP or logSw in terms of the number of bonds and the Kovats retention index.

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