Predictive classification-based QSTR models for toxicity study of diverse pesticides on multiple avian species

Banjare, Purusottam; Singh, Jagadish; Roy, Partha Pratim

Predictive classification-based QSTR models for toxicity study of diverse pesticides on multiple avian species

2021

Banjare, Purusottam | Singh, Jagadish | Roy, Partha Pratim

Protection and restoration of different endangered bird species from pesticide exposure is crucial from the point of safety assessment of ecosystem. Toxicity predictions or risk assessment of pesticides by chemometric tools is one of the challenging fields in recent era. In the present study, classification-based quantitative structure toxicity relationship (QSTR) models were developed for a large dataset (516) of diverse pesticides on multiple avian species mallard duck, bobwhite quail, and zebra finch according to the Organization for Economic Co-operation and Development guidelines. The QSTR models were developed by linear discriminant analysis method with genetic algorithm for feature selection from 2D descriptors using QSAR-Co software. Different statistical metrics assured the reliability and robustness of the developed models. External compound prediction highlighted predictive nature of the models. The mechanistic interpretation suggested that presence of phosphate, halogens (Cl, Br), ether linkage, and NCOO influence the avian toxicity. Furthermore, model reliability was checked by the application of the standardization approach of the applicability domain (AD). Finally, the developed models provided a priori toxic and non-toxic classification for unknown pesticides (inside AD), with particular emphasis on organophosphate pesticides. The interspecies toxicity correlation and predictions encouraged for their further applicability for the fulfilment of data gaps in vital missing species.

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