Chemometric Modeling of the Ecotoxicity of Industrial Chemicals to an Avian Species Anas Platyrhynchos

Abstract

Birds or avians have been imperative species in the ecology, having been evaluated in an effort to understand the toxic effects of endocrine disruption. The ecotoxicity of 56 industrial chemicals classified as endocrine disruptors were modeled employing classification and regression-based quantitative structure-activity relationship (QSAR) models to an important avian species, Anas platyrhynchos. The classification- and regression-based QSAR models were developed using linear discriminant analysis (LDA) and partial least squares (PLS) tools, respectively. All models were validated meticulously by employing internal and external validation metrics followed by randomization test, applicability domain (AD) study, and intelligent consensus prediction of all individual models. Features like topological distance of 1, 3, and 5 between atoms O-P, C-P, and N-S, correspondingly, along with the CR3X fragment, can be responsible for an increase in toxicity. On the contrary, the presence of S-Cl with topological distance 6 is accountable for lowering the toxicity of towards A. platyrhynchos. The developed chemometric models can offer significant evidence and guidance in the framework of virtual screening as well as a toxicity prediction of new and/or untested chemical libraries towards this specific avian species.