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

JA Platts; MH Abraham; D Butina; A Hersey

doi:10.1021/ci990427t

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

J Chem Inf Comput Sci. 2000 Jan;40(1):71-80. doi: 10.1021/ci990427t.

Authors

JA Platts¹, MH Abraham, D Butina, A Hersey

Affiliation

¹ Department of Chemistry, University College London, UK.

PMID: 10661552
DOI: 10.1021/ci990427t

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, r2 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.