Prediction of acute toxicity of organophosphorus pesticides using topological indices |
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| Authors: | R. García-Domenech P. Alarcón-Elbal G. Bolas R. Bueno-Marí F. A. Chordá-Olmos S. A. Delacour |
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| Affiliation: | 1. Unidad de Investigación de Dise?o de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia , Universitat de Valencia , Spain ramon.garcia@uv.es;3. Laboratorio de Entomología y Control de Plagas, Departamento de Zoología , Instituto Cavanilles de Biodiversidat y Biología Evolutiva, Universidad de Valencia , Spain |
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| Abstract: | 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, Q 2?=?0.613) and eight variables for LD50-oral (r?=?0.906, Q 2?=?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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