Pesticides Research, 94, 2004

Quantitative Structure-Activity Relationships (QSAR) and Pesticides


The predictive value of QSAR models on pesticides is studied. The study is based on correlations between experimental values from 409 pesticides (including salts and esters) and QSAR estimated values using QSARs from selected models. The estimated values on physico-chemical properties, adsorption and bioaccumulation were generally in agreement with experimental values. The estimated values on aquatic toxicity were generally overestimated relative to the experimental values, i.e. the true effect concentrations were lower than predicted for most pesticides. Dividing the pesticides according to their toxic mode of actions improved the predictability for some chemical classes and reduced it for others.

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