Multivariate Modelingof Soil Sorption Coefficients

摘要

Soil sorption coefficients for nonpolar compounds can easily be modeled with logP_(ow)or with connectivity indices. This does not apply for polar compounds. For polar com-pounds, either compound class dependent models or models using correction factors based onsubstructures are described in the literature. In this study, log P_(ow)and several quantum chemi-cal descriptors are used to model the K_(oc)for a set of 66 substances from different compoundclasses (pesticides and other nonpolar and polar chemicals) using multivariate techniques. It isdemonstrated that the soil sorption coefficient K_(oc)can be modeled with one equation for thewhole dataset.