QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors.

In the recent years, ecotoxicological hazard potential of biocidal products has been receiving increasing attention in the industries and regulatory agencies. Biocides/pesticides are currently one of the most studied groups of compounds, and their registration cannot be done without the empirical toxicity information. In view of limited experimental data available for these compounds, we have developed Quantitative Structure-Activity Relationship (QSAR) models for the toxicity of biocides to fish and Daphnia magna following principles of QSAR modeling recommended by the OECD (Organization for Economic Cooperation and Development). The models were developed using simple and interpretable 2D descriptors and validated using stringent tests. Both models showed encouraging statistical quality in terms of determination coefficient R2 (0.800 and 0.648), cross-validated leave-one-out Q2 (0.760 and 0.602) and predictive R2pred or Q2ext (0.875 and 0.817) for fish (nTraining = 66, nTest = 22) and Daphnia magna (nTraining = 100, nTest = 33) toxicity datasets, respectively. These models should be applicable for data gap filling in case of new or untested biocidal compounds falling within the applicability domain of the models. In general, the models indicate that the toxicity increases with lipophilicity and decreases with polarity, branching and unsaturation. We have also developed interspecies toxicity models for biocides using the daphnia and fish toxicity data and used the models for data gap filling.

Effects of imidacloprid and a neonicotinoid mixture on aquatic invertebrate communities under Mediterranean conditions.

Neonicotinoid insecticides are considered contaminants of concern due to their high toxicity potential to non-target terrestrial and aquatic organisms. In this study we evaluated the sensitivity of aquatic invertebrates to a single application of imidacloprid and an equimolar mixture of five neonicotinoids (imidacloprid, acetamiprid, thiacloprid, thiamethoxam, clothianidin) using mesocosms under Mediterranean conditions. Cyclopoida, Cloeon dipterum and Chironomini showed the highest sensitivity to neonicotinoids, with calculated NOECs below 0.2 µg/L. The sensitivity of these taxa was found to be higher than that reported in previous studies performed under less warm conditions, proving the high influence of temperature on neonicotinoid toxicity. The short-term responses of the zooplankton and the macroinvertebrate communities to similar imidacloprid and neonicotinoid mixture concentrations were very similar, suggesting that the concentration addition model can be used as a plausible hyphotesis to assess neonicotinoid mixture effects in aquatic ecosystems. Long-term mixture toxicity assessments, however, should consider the fate of the evaluated substances in the environment of concern. As part of this study, we also demonstrated that Species Sensitivity Distributions constructed with chronic laboratory toxicity data and calculated (multi-substance) Potentially Affected Fractions provide an accurate estimation to asssess the ecotoxicologial risks of imidacloprid and neonicotinoid mixtures to aquatic invertebrate species assemblages.