Predicting multiple ecotoxicological profiles in agrochemical fungicides: A multi-species chemoinformatic approach

Agriculture is needed to deal with crop losses caused by biotic stresses like pests. The use of pesticides has played a vital role, contributing to improve crop production and harvest productivity, providing a better crop quality and supply, and consequently contributing with the improvement of the human health. An important group of these pesticides is fungicides. However, the use of these agrochemical fungicides is an important source of contamination, damaging the ecosystems. Several studies have been realized for the assessment of the toxicity in agrochemical fungicides, but the principal limitation is the use of structurally related compounds against usually one indicator species. In order to overcome this problem, we explore the quantitative structure-toxicity relationships (QSTR) in agrochemical fungicides. Here, we developed the first multi-species (ms) chemoinformatic approach for the prediction multiple ecotoxicological profiles of fungicides against 20 indicators species and their classifications in toxic or nontoxic. The ms-QSTR discriminant model was based on substructural descriptors and a heterogeneous database of compounds. The percentages of correct classification were higher than 90% for both, training and prediction series. Also, substructural alerts responsible for the toxicity/no toxicity in fungicides respect all ecotoxicological profiles, were extracted and analyzed.

Graphical AbstractFigure optionsDownload as PowerPoint slideHighlights
► Creation of ms-QSTR model for prediction of ecotoxicological profiles in fungicides.
► The validation of the model was carried out by means of external prediction series.
► Contributions of the fragments to different ecotoxicological profiles are calculated.
► Substructural alerts responsible for the toxicities are extracted and analyzed.