American Chemical Society
es1c05732_si_001.pdf (5.9 MB)

Ecotoxicological QSTR and QSTTR Modeling for the Prediction of Acute Oral Toxicity of Pesticides against Multiple Avian Species

Download (5.9 MB)
journal contribution
posted on 2021-12-15, 08:29 authored by Rajendra Kumar Mukherjee, Vinay Kumar, Kunal Roy
The ever-increasing use of pesticides in response to the rising agricultural demand has threatened the existence of nontarget organisms like avian species, disrupting the global ecological integrity. Therefore, it is critical to protect and restore different endangered bird species from the perspective of ecosystem safety. In the present work, we have developed regression-based two-dimensional quantitative structure toxicity relationship (2D QSTR) and quantitative structure toxicity–toxicity relationship (QSTTR) models to estimate the toxicity of pesticides on five different avian species following the Organization for Economic Co-operation and Development (OECD) guidelines. Rigorous validation has been performed using different statistical internal and external validation parameters to ensure the robustness and interpretability of the developed models. From the developed models, it can be stated that the presence of electronegative and lipophilic features greatly enhance pesticide toxicity, whereas the hydrophilic characters are shown to have a detrimental impact on the toxicity of pesticides. Moreover, the developed QSTTR models have been employed to the in silico toxicity prediction of 124, 154, and 250 pesticides against bobwhite quail, ring-necked pheasant, and mallard duck species, respectively, extracted from the Office of Pesticides Program (OPP) Pesticide Ecotoxicity Database. The information obtained from the modeled descriptors might be used for pesticide risk assessment in the future, with the added benefit of providing an early caution of their possible negative impact on birds for regulatory purposes.