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Structure-toxicity relationships study of a series of organophosphorus insecticides.

Authors
  • Zahouily, Mohamed
  • Rhihil, Abdallah
  • Bazoui, Halima
  • Sebti, Saïd
  • Zakarya, Driss
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
May 01, 2002
Volume
8
Issue
5
Pages
168–172
Identifiers
PMID: 12858851
Source
Medline
License
Unknown

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.

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