A Quantitative Structure Activity Relationship for acute oral toxicity of pesticides on rats: Validation, domain of application and prediction
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- 作者：Mabrouk Hamadachea ; mhamdeche@yahoo.fr" class="auth_mail" title="E-mail the corresponding author ; Othmane Benkortbia ; benkortbi_oth@yahoo.fr" class="auth_mail" title="E-mail the corresponding author ; Salah Haninia ; s_hanini2002@yahoo.fr" class="auth_mail" title="E-mail the corresponding author ; Abdeltif Amraneb ; abdeltif.amrane@univ-rennes1.fr" class="auth_mail" title="E-mail the corresponding author ; Latifa Khaouanea ; latifa_khaouane@yahoo.fr" class="auth_mail" title="E-mail the corresponding author ; Cherif Si Moussaa ; simoussa_cherif@yahoo.fr" class="auth_mail" title="E-mail the corresponding author
- 关键词：QSAR ; Quantitative Structure&ndash ; Activity Relationship ; LD50 ; lethal dose 50 ; ANN ; artificial neural networks ; BFGS ; Quasi&ndash ; Newton back propagation algorithm ; RMS ; root mean square error ; REACH ; Registration ; Evaluation ; Authorization and Restriction of Chemicals ; OECD ; Organization for Economic Cooperation and Development ; LOO ; leave-one-out ; CV ; cross-validation ; AD ; applicability domain ; VIF ; variation inflation factors ; MLP ; multi-layer perceptron
- 刊名：Journal of Hazardous Materials
- 出版年：2016
- 出版时间：13 February 2016
- 年：2016
- 卷：303
- 期：Complete
- 页码：28-40
- 全文大小：513 K
文摘
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QSAR model for acute oral toxicity of pesticides is developed and proposed.
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This model has been developed and validated on the basis of the OECD principles for QSAR acceptance in regulation.
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The new nonlinear model showed excellent robustness, fitness and predictive ability.
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The majority of pesticides were located within the AD, further indicated the reliability of the prediction.