title: Predicting multiple ecotoxicological profiles in agrochemical fungicides: a multi-species chemoinformatic approach.
abstract: 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.
authors.affiliation: REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal. alejspivanovich@gmail.com
authors.forename: Alejandro
authors.initials: A
authors.lastname: Speck-Planche
authors.forename: Valeria V
authors.initials: VV
authors.lastname: Kleandrova
authors.forename: Feng
authors.initials: F
authors.lastname: Luan
authors.forename: M Natália D S
authors.initials: MN
authors.lastname: Cordeiro
mesh_terms: D000818:Animals; D059001:Aquatic Organisms / Q000187:drug effects*; D017753:Ecosystem; D054750:Ecotoxicology / Q000379:methods*; D005659:Fungicides, Industrial / Q000737:chemistry / Q000145:classification / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000145:classification / Q000633:toxicity
chemical_list: D005659:Fungicides, Industrial; D014874:Water Pollutants, Chemical