Prediction of acute toxicity of organophosphorus pesticides using topological indices

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.

Keywords:

• Acute toxicity
• Organophosphorus pesticides
• Topological descriptors
• Multilinear regression

Acknowledgements

We thank the Fondo de Investigación Sanitaria, Ministerio de Sanidad, Spain (project SAF2005–PI052128) and the International Master in tropical parasitic diseases of University of Valencia, Spain for the support of this work. Also, we acknowledge the positive suggestions given by the reviewers for the improvement of the present article.