A Quantitative Structure Activity Relationship for acute oral toxicity of pesticides on rats: Validation, domain of application and prediction

JOURNAL OF HAZARDOUS MATERIALS

卷:303

Article

Hamadache, Mabrouk¹  Benkortbi, Othmane¹  Hanini, Salah¹  Amrane, Abdeltif²  Khaouane, Latifa¹  Moussa, Cherif Si¹ 

[1] Univ Medea, Lab Biomat & Phenomenes Transport LBMPT, Medea 26000, Algeria

[2] Univ Rennes 1, CNRS, Ecole Natl Super Chim Rennes, UMR 6226, F-35708 Rennes 7, France

关键词: Acute toxicity;    Pesticides;    QSAR;    Prediction;    External validation;   

DOI  :  10.1016/j.jhazmat.2015.09.021

来源: Elsevier

【 摘 要 】

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 Q(ext)(2) 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. (C) 2015 Elsevier B.V. All rights reserved.

【 授权许可】

Free