THE ANALYSIS OF STRUCTURAL FACTORS INFLUENCE ON THE ACUTE TOXICITY OF ORGANIC ACIDS AND THEIR DERIVATIVES
Abstract
Nowadays the pollution of the environment is a global problem. The main factor of pollution is different chemical compounds.
The aim of the study is to determine the interdependence between the chemical structure and the acute toxicity of organic
acids. The investigation of influence of the molecular structure of organic acids on their acute toxicity has been carried
out by 2D simplex representation of molecular structure with the help of the method of Partial Least Squares. The quite satisfactory
QSAR (Quantitative Structure Activity Relationship) models have been obtained. On the basis of the obtained
models the structural fragments raising toxicity are revealed. In addition relative influence of some physical-chemical factors
on variation of acute toxicity has been estimated on the base of QSAR models.
The aim of the study is to determine the interdependence between the chemical structure and the acute toxicity of organic
acids. The investigation of influence of the molecular structure of organic acids on their acute toxicity has been carried
out by 2D simplex representation of molecular structure with the help of the method of Partial Least Squares. The quite satisfactory
QSAR (Quantitative Structure Activity Relationship) models have been obtained. On the basis of the obtained
models the structural fragments raising toxicity are revealed. In addition relative influence of some physical-chemical factors
on variation of acute toxicity has been estimated on the base of QSAR models.
About the Authors
Oleg Viktotovich Tinkov
Pridnestrovian State University
Russian Federation
Russian Federation
Pavel Gennadievich Polischuk
A. V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine
Russian Federation
Russian Federation
Anatoly Grigorievich Artemenko
A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences
Russian Federation
Russian Federation
Lyudmila Nikolaevna Ognichenko
A. V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences
Russian Federation
Russian Federation
Victor Evgenievich Kuzmin
A.V. Bogatsky Physico-
Chemical Institute of the National Academy of Sciences
Russian Federation
Russian Federation
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Review
For citations:
Tinkov O.V., Polischuk P.G., Artemenko A.G., Ognichenko L.N., Kuzmin V.E. THE ANALYSIS OF STRUCTURAL FACTORS INFLUENCE ON THE ACUTE TOXICITY OF ORGANIC ACIDS AND THEIR DERIVATIVES. The Bulletin of Kemerovo State University. 2012;(4-1):275-279. (In Russ.)
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