The study of relationship between molecular descriptors and LD50 of organophosphate pesticides

Subject Areas : entomology and othea arthropods

E. Mohammadinasab ¹ , M. kianpour ²

1 - Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran
2 - Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran

Received: 2018-11-17 Accepted : 2019-04-09 Published : 2019-05-22

Keywords:

Abstract :

The organophosphate pesticides are considered as dangerous chemical pesticides for human health. The possibility of absorbing these toxins through the skin is accessible to many researchers who have been studying the toxicity of organophosphate compounds. Experimental methods are time-consuming and high cost, and they come with a lot of dangers. Quantitative structure activity/property relationship studies provide the capability to access data, information and physico-chemical properties of chemical compounds, using the methods and modeling.  In this study, the multiple regression linear method and the artificial neural network with multi-layer perceptron (MLP) model were used to investigate the quantitative relationship of LD50 (mgkg-1) toxicity index with some molecular descriptors of some organophosphate compounds.  Investigation of correlation coefficients and root mean square errors values of final models in this study showed that ANN method using the MLP model was higher than the MLR method for prediction of LD50(mgkg-1) of organophosphates compounds.