A battery of in silico models application for pesticides exerting reproductive health effects: Assessment of performance and prioritization of mechanistic studies.

Given the high attention to endocrine disrupting chemicals (EDC), there is an urgent need for the development of rapid and reliable approaches for the screening of large numbers of chemicals with respect to their endocrine disruption potential. This study aimed at the assessment of the correlation between the predicted results of a battery of in silico tools and the reported observed adverse effects from in vivo reproductive toxicity studies. We used VirtualToxLab (VTL) software and the EndocrineDisruptome (ED) online tool to evaluate the binding affinities to nuclear receptors of 17 pesticides, 7 of which were classified as reprotoxic substances under Regulation (EC) No 1272/2008 on the classification, labelling and packaging of substances and mixtures (CLP).

Differences in classification for skin corrosion/irritation in EU and Ukraine: Case study of alternative (in vitro and in silico) methods application for classification of pesticide active ingredient imazamox.

In Ukraine Globally Harmonized System of classification of chemicals has not been implemented yet. In this article we analyze differences between GHS/CLP classification systems and Hygienic Classification of Pesticides by the Degree of Hazard currently in force in Ukraine in respect of approach and criteria for classification of effects on skin. As a case study, we conducted in silico modelling of herbicide imazamox using skin irritation/corrosion modules of ToxTree.