Quantm chemical modelling of soil sorption coefficients: multiple linear regression models

摘要

Soil sorption coefficients for nonpolar compounds easily can be modelled with log p_ow 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 P_ow and several quantum chemical descriptors was performed to model the log K_oc for a set of 66 substances from different compound classes (pesticides and other nonpolar and polar chemicals). In is shown that the soil sorption coefficient K_oc can be modelled with one equation for the whole data set.