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Multivariate modeling of soil sorption coefficients

 
: Müller, M.

Chen, F.; Schüürmann, G.:
Quantitative structure-activity relationships in environmental sciences VII. Proceedings of QSAR 96
Pensacola, Fla.: SETAC, 1997 (SETAC special publications series)
ISBN: 1-88061-123-6
pp.219-224 : Ill., Lit.
International Workshop on Quantitative Structure-Activity Relationships in Environmental Science (QSAR) <7, 1996, Elsinore>
English
Conference Paper
Fraunhofer IUCT ( IME) ()
Koc; log Pow; QSAR; soil sorption

Abstract
Soil sorption coefficients for nonpolar compounds can easily be modeled with log P(OW)or with connectivity indices. This does not apply for polar compounds. For polar compounds, either compound class dependent models or models using correction factors based on substructures are described in the literature. In this study, log P(OW) and several quantum chemical descriptors are used to model the K(OC) for a set of 66 substances from different compound classes (pesticides and other nonpolar and polar chemicals) using multivariate techniques. It is demonstrated that the soil sorption coefficient K(OC)can be modeled with one equation for the whole dataset.

: http://publica.fraunhofer.de/documents/PX-25353.html