A Quantitative Structure Activity Relationship for acute oral toxicity of pesticides on rats: Validation, Domain of Application and Prediction

Mabrouk Hamadache (1) , Othmane Benkortbi (1) , Salah Hanini (1) , Abdeltif Amrane (2, 3) , Latifa Khaouane (1) , Cherif Si Moussa (1)

1 LBMPT
2 UEB - Université européenne de Bretagne - European University of Brittany
3 ISCR - Institut des Sciences Chimiques de Rennes

Quantitative Structure Activity Relationship (QSAR) models are expected to play an important role in the risk assessment of chemicals on humans and the environment. In this study, we developed a validated QSAR model to predict acute oral toxicity of 329 pesticides to rats because a few QSAR models have been devoted to predict the Lethal Dose 50 (LD50) of pesticides on rats. This QSAR model is based on 17 molecular descriptors, and is robust, externally predictive and characterized by a good applicability domain. The best results were obtained with a 17/9/1 Artificial Neural Network model trained with the Quasi Newton back propagation (BFGS) algorithm. The prediction accuracy for the external validation set was estimated by the Q2ext and the Root Mean Square error (RMS) which are equal to 0.948 and 0.201, respectively. 98.6% of external validation set is correctly predicted and the present model proved to be superior to models previously published. Accordingly, the model developed in this study provides excellent predictions and can be used to predict the acute oral toxicity of pesticides, particularly for those that have not been tested as well as new pesticides.

Keywords: QSAR; Prediction; Pesticides; External validation; Acute toxicity

Domains: Chemical Sciences

Mabrouk Hamadache, Othmane Benkortbi, Salah Hanini, Abdeltif Amrane, Latifa Khaouane, et al.. A Quantitative Structure Activity Relationship for acute oral toxicity of pesticides on rats: Validation, Domain of Application and Prediction. Journal of Hazardous Materials, 2016, 303, pp. 28-40. ⟨10.1016/j.jhazmat.2015.09.021⟩. ⟨hal-01220889⟩