title: A Quantitative Structure Activity Relationship for acute oral toxicity of pesticides on rats: Validation, domain of application and prediction.
abstract: 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(2)ext 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.
authors.affiliation: Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Quartier Ain D'heb, 26000 Medea, Algeria. Electronic address: mhamdeche@yahoo.fr.
authors.forename: Mabrouk
authors.initials: M
authors.lastname: Hamadache
authors.affiliation: Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Quartier Ain D'heb, 26000 Medea, Algeria. Electronic address: benkortbi_oth@yahoo.fr.
authors.forename: Othmane
authors.initials: O
authors.lastname: Benkortbi
authors.affiliation: Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Quartier Ain D'heb, 26000 Medea, Algeria. Electronic address: s_hanini2002@yahoo.fr.
authors.forename: Salah
authors.initials: S
authors.lastname: Hanini
authors.affiliation: Ecole Nationale Supérieure de Chimie de Rennes, Université de Rennes 1, CNRS, UMR 6226, 11 allée de Beaulieu, CS 50837, 35708 Rennes Cedex 7, France. Electronic address: abdeltif.amrane@univ-rennes1.fr.
authors.forename: Abdeltif
authors.initials: A
authors.lastname: Amrane
authors.affiliation: Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Quartier Ain D'heb, 26000 Medea, Algeria. Electronic address: latifa_khaouane@yahoo.fr.
authors.forename: Latifa
authors.initials: L
authors.lastname: Khaouane
authors.affiliation: Laboratoire des Biomatériaux et Phénomènes de Transport (LBMPT), Université de Médéa, Quartier Ain D'heb, 26000 Medea, Algeria. Electronic address: simoussa_cherif@yahoo.fr.
authors.forename: Cherif
authors.initials: C
authors.lastname: Si Moussa
mesh_terms: D000465:Algorithms; D000818:Animals; D007928:Lethal Dose 50; D016571:Neural Networks, Computer; D010575:Pesticides / Q000633:toxicity*; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D015203:Reproducibility of Results; D018675:Toxicity Tests / Q000592:standards*; D023382:Toxicity Tests, Acute
chemical_list: D010575:Pesticides
keywords: Acute toxicity; External validation; Pesticides; Prediction; QSAR