Original Paper

Molecular modeling annual

, Volume 8, Issue 5, pp 168-172

First online:

Structure-toxicity relationships study of a series of organophosphorus insecticides

  • Mohamed ZahouilyAffiliated withUFR Chimie Appliquée, Laboratoire de Synthèse Organique et Traitement de l'Information Chimique, Département de Chimie, Faculté des Sciences et Techniques, B.P. 146, Mohammedia 20650, Maroc E-mail: zahouily@voila.fr Phone: +212-023-314705/08 Fax: +212-3-315353
  • , Abdallah RhihilAffiliated withUFR Chimie Appliquée, Laboratoire de Synthèse Organique et Traitement de l'Information Chimique, Département de Chimie, Faculté des Sciences et Techniques, B.P. 146, Mohammedia 20650, Maroc E-mail: zahouily@voila.fr Phone: +212-023-314705/08 Fax: +212-3-315353
  • , Halima BazouiAffiliated withUFR Chimie Appliquée, Laboratoire de Synthèse Organique et Traitement de l'Information Chimique, Département de Chimie, Faculté des Sciences et Techniques, B.P. 146, Mohammedia 20650, Maroc E-mail: zahouily@voila.fr Phone: +212-023-314705/08 Fax: +212-3-315353
  • , Saïd SebtiAffiliated withLaboratoire de Chimie Organique Appliquée et Catalyse(LCOAC), Faculté des Sciences Ben M'Sik B.P. 7955 Sidi Othmane, Casablanca, Maroc
  • , Driss ZakaryaAffiliated withUFR Chimie Appliquée, Laboratoire de Synthèse Organique et Traitement de l'Information Chimique, Département de Chimie, Faculté des Sciences et Techniques, B.P. 146, Mohammedia 20650, Maroc E-mail: zahouily@voila.fr Phone: +212-023-314705/08 Fax: +212-3-315353

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Abstract.

Structure-toxicity relationships were studied for a set of 47 insecticides by means of multiple linear regression (MLR) and artificial neural network (ANN). A model with three descriptors, including shape surface [S(R2)], hydrogen-bonding acceptors [HBA(R2)] and molar refraction [MR(R1)], showed good statistics both in the regression (r = 0.875, s = 0.417 and q2 = 0.675) and artificial neural network model with a configuration of [3-5-1] (r = 0.966, s = 0.200 and q2 = 0.647). The statistics for the prediction on toxicity [log LD50 (lethal dose 50, oral, rat)] in the test set of 20 organophosphorus insecticides derivatives is (r = 0.849, s = 0.435) and (r = 0.748, s = 0.576) for MLR and ANN respectively. The model descriptors indicate the importance of molar refraction and shape contributions toward toxicity of organophosphorus insecticides derivatives used in this study. This information is pertinent to the further design of new insecticides.

Keywords. Multiple linear regression Artificial neural network Organophosphorus Insecticides Acute LD50 Descriptors