Molecular modeling annual

, Volume 8, Issue 5, pp 168–172

Structure-toxicity relationships study of a series of organophosphorus insecticides

  • Mohamed Zahouily
  • Abdallah Rhihil
  • Halima Bazoui
  • Saïd Sebti
  • Driss Zakarya
Original Paper

DOI: 10.1007/s00894-002-0074-0

Cite this article as:
Zahouily, M., Rhihil, A., Bazoui, H. et al. J Mol Model (2002) 8: 168. doi:10.1007/s00894-002-0074-0

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 regressionArtificial neural networkOrganophosphorusInsecticidesAcute LD50Descriptors

Copyright information

© Springer-Verlag 2002

Authors and Affiliations

  • Mohamed Zahouily
    • 1
  • Abdallah Rhihil
    • 1
  • Halima Bazoui
    • 1
  • Saïd Sebti
    • 2
  • Driss Zakarya
    • 1
  1. 1.UFR 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: +212-3-315353MA
  2. 2.Laboratoire de Chimie Organique Appliquée et Catalyse(LCOAC), Faculté des Sciences Ben M'Sik B.P. 7955 Sidi Othmane, Casablanca, MarocMA