Chemometric modeling of Daphnia magna toxicity of agrochemicals.

Over the past few years, the ecotoxicological hazard potential of agrochemicals has received much attention in the industries and regulatory agencies. In the current work, we have developed quantitative structure-activity relationship (QSAR) models for Daphnia magna toxicities of different classes of agrochemicals (fungicides, herbicides, insecticides and microbiocides) individually as well as for the combined set with the application of Organization for Economic Co-operation and Development (OECD) recommended guidelines. The models for the individual data sets as well as for the combined set were generated employing only simple and interpretable two-dimensional descriptors, and subsequently strictly validated using test set compounds. The validated individual models were used to generate consensus models, with the objective to improve the prediction quality and reduced prediction errors. All the individual models of different classes of agrochemicals as well as the global set of agrochemicals showed encouraging statistical quality and prediction ability. The general observations from the derived models suggest that the toxicity increases with lipophilicity and decreases with polarity. The generated models of different classes of agrochemicals and also for the combined set should be applicable for data gap filling for new or untested agrochemical compounds falling within the applicability domain of the developed models.