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LogD: Lipophilicity for ionisable compounds

Research output: Contribution to journalLiterature review

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JournalCHEMOSPHERE
DatePublished - Aug 2008
Issue number10
Volume72
Number of pages8
Pages (from-to)1401-1408
Original languageEnglish

Abstract

The octanol/water partition coefficient (Kow) for organic compounds is widely used in predictive environmental studies. A significant proportion of contaminants of surface and ground water are ionisable (e.g. many pesticides, pharmaceuticals, metabolites). Such compounds may be partially ionised dependent on the pH. Since the neutral and ionic species exhibit different polarities, the Kow value of ionisable pesticides is pH dependent. It is therefore essential to determine Kow values over the full range of pH that occurs in the environment in order to get appropriate predictors. Numerous methods are available to measure lipophilicity but only a few are appropriate for ionisable pesticides (e.g. pH metric and filter probe methods). Parameters such as pH and ionic strength need to be carefully controlled when working with ionisable compounds. Variation of these factors probably explains why literature can yield Kow values that differ by more than one order of magnitude for some compounds. In this article, Kow values obtained for six acidic pesticides with three different methods are compared as well (data from the literature, measured by pH metric method and calculated with five computer programs). The values used in predictive regression equations needs to be either measured with a suitable method or selected from the literature with great care. Crown Copyright (C) 2008 Published by Elsevier Ltd. All rights reserved.

    Research areas

  • Kow, logP, hydrophobicity, pH, octanol-water, pow, WATER PARTITION-COEFFICIENTS, PERFORMANCE LIQUID-CHROMATOGRAPHY, ATOMIC PHYSICOCHEMICAL PARAMETERS, DIRECTED QUANTITATIVE STRUCTURE, OCTANOL-WATER, ORGANIC-COMPOUNDS, NEURAL NETWORKS, E-STATE, K-OW, PREDICTION

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