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Estimation of molecular linear free energy relationship descriptors by a group contribution approach. 2. Prediction of partition coefficients

Platts, JA; Abraham, MH; Butina, D; Hersey, A; (2000) Estimation of molecular linear free energy relationship descriptors by a group contribution approach. 2. Prediction of partition coefficients. Journal of Chemical Information and Computer Sciences , 40 (1) 71 - 80.

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Abstract

A previously published method for the prediction of molecular linear free energy relationship descriptors is tested against experimentally determined partition coefficients in various solvent systems. Sets of partition data between water and octanol, cyclohexane, and chloroform were taken from the literature. For each set of partition data used, r(2) values ranged from 0.8 to 0.9 and RMS errors from 0.7 to 1.0 log unit, comparable to errors obtained with previously published models for octanol-water partition. Modified solvation equations for water-octanol and water-cyclohexane partition are presented, and their implications discussed. The possibility of applying the current approach to a wide range of solvation and transport properties is put forward

Type:Article
Title:Estimation of molecular linear free energy relationship descriptors by a group contribution approach. 2. Prediction of partition coefficients
Additional information:Journal Article JAN-FEB 278YP Abraham MH Univ Coll London, Dept Chem, 20 Gordon St, London WC1H 0AJ, England J CHEM INFORM COMPUT SCI
Keywords:COEFFICIENTS, cyclohexane, DESCRIPTORS, energy, EQUATION, EQUATIONS, literature, MH, model, MODELS, Molecular, OCTANOL, OCTANOL-WATER PARTITION, ORGANIC-MOLECULES, PARAMETER, PARTITION, partition coefficient, PARTITION-COEFFICIENTS, PREDICTION, RANGE, SOLUBILITY, SOLUTES, SOLVATION, solvation equations, SYSTEM, SYSTEMS, transport, VALUES, Water
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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