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Issue 3, 2007
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Henry’s Law constants or air to water partition coefficients for 1,3,5-triazines by an LFER method

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Abstract

Solvation descriptors have been obtained for 19 substituted 1,3,5-triazines, using literature data on water to solvent partitions, and our own experimental determinations of water to solvent partition coefficients and micellar electrokinetic chromatography (MEKC) retention factors. The solvation descriptors can then be used to predict environmentally important air to water partition coefficients, Kw, which are the reciprocal of Henry’s Law constants, with due regard to units. For this class of chemistry it is shown that the values of log Kw so obtained are generally in good agreement with the experimental values compiled in this work and also compare well with the calculated values from the established bond contribution method of Meylan and Howard as implemented in the EPI Suite, but not with calculated values from the semi-empirical quantum chemical solvation models, SM2 and SM3, recently reported by Delgado and Alderete (J. Chem. Inf. Comput. Sci., 2003, 41, 1226–1230).

Graphical abstract: Henry’s Law constants or air to water partition coefficients for 1,3,5-triazines by an LFER method

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Publication details

The article was received on 24 Nov 2006, accepted on 09 Jan 2007 and first published on 01 Feb 2007


Article type: Paper
DOI: 10.1039/B617181H
Citation: J. Environ. Monit., 2007,9, 234-239
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    Henry’s Law constants or air to water partition coefficients for 1,3,5-triazines by an LFER method

    M. H. Abraham, K. Enomoto, E. D. Clarke, M. Rosés, C. Ràfols and E. Fuguet, J. Environ. Monit., 2007, 9, 234
    DOI: 10.1039/B617181H

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