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Prediction of acute toxicity of organophosphorus pesticides using topological indices

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Topological indices were used in the prediction of the acute toxicity (intraperitoneal and oral LD50) of organophosphorus pesticides on rats. Models with six variables for the prediction of LD50-i.p. (r = 0.849, Q2 = 0.613) and eight variables for LD50-oral (r = 0.906, Q2 = 0.701) were selected. External group and cross-validation by use of leave-n-out tests were also performed in order to assess the stability and the prediction performance of the selected topological models.
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Keywords: Acute toxicity; Multilinear regression; Organophosphorus pesticides; Topological descriptors

Document Type: Research Article

Affiliations: 1: Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de Valencia, Spain 2: Laboratorio de Entomología y Control de Plagas, Departamento de Zoología, Instituto Cavanilles de Biodiversidat y Biología Evolutiva, Universidad de Valencia, Spain

Publication date: December 1, 2007

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