Pesticides are toxic substances designed and widely applied throughout the world. However, their widespread use has received increasing attention from regulatory agencies due to the various acute and chronic effects they have on various organisms. In this study, QSTR (Quantitative Structure-Toxicity Relationship) models, based on nonlinear statistical techniques, have been established using five Machine Learning (ML) algorithms to predict the toxicity of pesticides on mysid shrimp (Americamysis bahia). The optimal nonlinear model (Random Forest, R2 = 0.983) was verified by internal (leave one cross-validation) and external validations. The validation results (qint2 = 0.815 and qext2 = 0.81) were satisfactory in predicting acute toxicity in the saltwater crustacean (A. bahia) compared to other models reported in the literature. In addition, this model also predicted the toxicity of some pesticides without experimental data. With a p(LC50) value of 12.102, bromadiolone was the most toxic compound. It is the active compound of the product RASTOP BLOCKS (rodenticide), which is classified in the category "Extremely Hazardous".
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Machine learning-based prediction of toxicity of pesticide towards Americamysis bahia
Published:
22 December 2021
by MDPI
in MOL2NET'21, Conference on Molecular, Biomed., Comput. & Network Science and Engineering, 7th ed.
congress BIOMODE.ECO-06: Biotech., Mol. Eng., Nat. Prod. Develop. and Ecology Congress, Paris, France-Ohio, USA, 2021.
https://doi.org/10.3390/mol2net-07-12095
(registering DOI)
Abstract:
Keywords: Acute toxicity; nonlinear statistical techniques; pesticides; Random Forest; QSTR