Prediction of acute toxicity of organophosphorus pesticides using topological indices
Ramón García‐Domenech, Pedro María Alarcón‐Elbal, G. Bolas, Rubén Bueno‐Marí, F. A. Chordá-Olmos, Sarah Delacour‐Estrella, M. C. Mouriño, A. Vidal, Jorge Gálvez · SAR and QSAR in environmental research · 2007
Topological indices were used in the prediction of the acute toxicity (intraperitoneal and oral LD(50)) of organophosphorus pesticides on rats. Models with six variables for the prediction of LD(50)-i.p. (r = 0.849, Q(2) = 0.613) and eight variables for LD(50)-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.