QSTR of the toxicity of some organophosphorus compounds by using the quantum chemical and topological descriptors

► The toxicity of organophosphorus compounds is closely related to quantum chemical and topological indices. ► Good correlation is obtained when the charge indices are included in the correlation. ► To get high toxic OP compound, the compound must be with a higher charge density distribution. Quantu...

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Bibliographic Details
Published in:Chemosphere (Oxford) 2011-09, Vol.85 (1), p.7-12
Main Authors: Senior, Samir A., Madbouly, Magdy D., El massry, Abdel-Moneim
Format: Article
Language:English
Subjects:
Animal, plant and microbial ecology
Animals
Applied ecology
Biological and medical sciences
Descriptors
Ecotoxicology, biological effects of pollution
Fundamental and applied biological sciences. Psychology
General aspects
Humans
Lethal Dose 50
Linear Models
Models, Biological
Models, Chemical
Organophosphorus
Organophosphorus Compounds - chemistry
Organophosphorus Compounds - toxicity
QSTR
Quantitative Structure-Activity Relationship
Quantum
Quantum Theory
Risk assessment
Topological
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Summary:► The toxicity of organophosphorus compounds is closely related to quantum chemical and topological indices. ► Good correlation is obtained when the charge indices are included in the correlation. ► To get high toxic OP compound, the compound must be with a higher charge density distribution. Quantum chemical and topological descriptors of some organophosphorus compounds (OP) were correlated with their toxicity LD50 as a dermal. The quantum chemical parameters were obtained using B3LYP/LANL2DZdp-ECP optimization. Using linear regression analysis, equations were derived to calculate the theoretical LD50 of the studied compounds. The inclusion of quantum parameters, having both charge indices and topological indices, affects the toxicity of the studied compounds resulting in high correlation coefficient factors for the obtained equations. Two of the new four firstly supposed descriptors give higher correlation coefficients namely the Heteroatom Corrected Extended Connectivity Randic index (1XHCEC) and the Density Randic index (1XDen). The obtained linear equations were applied to predict the toxicity of some related structures. It was found that the sulfur atoms in these compounds must be replaced by oxygen atoms to achieve improved toxicity.
ISSN:0045-6535
1879-1298
DOI:10.1016/j.chemosphere.2011.06.062