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Quantum chemical modelling of soil sorption coefficients

Multiple linear regression models. Dedicated to Prof. Werner Klein on the occasion of his 60th birthday
: Müller, M.


Chemosphere 35 (1997), No.1/2, pp.365-377
ISSN: 0045-6535
ISSN: 0366-7111
Journal Article
Fraunhofer IUCT ( IME) ()
Boden; HPLC; Koc; QSAR; quantum chemistry; soil sorption; sorption

Soil sorption coefficients for nonpolar compounds easily can be modelled with log Pow or with connectivity indices. This is not the case for polar compounds: for polar substances either compound class dependent models or models using correction factors based on substructures are described in the literature. In the present study a systematic search on multiple linear regression models using log Pow and several quantum chemical descriptors was performed to model the log Koc for a set of 66 substances from different compound classes (pesticides and other nonpolar and polar chemicals). It is shown that the soil sorption coefficient K0c can be modelled with one equation for the whole data set.