Journal of Siberian Federal University. Chemistry / The Investigation of Acute Toxicity and Physical-Chemical Properties of Organic Compounds

Full text (.pdf)
Issue
Journal of Siberian Federal University. Chemistry. 2012 5 (1)
Authors
Tinkov, Oleg V.; Polischuk, Pavel G.; Artemenko, Anatoly G.; Kuzmin, Victor E.
Contact information
Tinkov, Oleg V. : T.G. Shevchenko Transdniestria State University , 107, 25 October str., Tiraspol, MD-3300, Moldova, Transdniestria , e-mail: ; Polischuk, Pavel G. : A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine , 86 Lustdorfskaya Doroga, Odessa, 65080 Ukraine; Artemenko, Anatoly G. : A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine , 86 Lustdorfskaya Doroga, Odessa, 65080 Ukraine; Kuzmin, Victor E. : A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine T.G. Shevchenko Transdniestria State University , 86 Lustdorfskaya Doroga, Odessa, 65080 Ukraine 107, 25 October str., Tiraspol, MD-3300, Moldova, Transdniestria
Keywords
database; toxicity; modeling
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 dependence between the chemical structure and the toxicity of organic substances. The data base «Toxic v.1.1.5.» for acute toxicity and physical-chemical properties of organic substances has been prepared. The investigation of influence of the molecular structure of different organic compounds on acute toxicity has been carried out by 2D simplex representation of molecular structure with help of approaches Random Forest. The quite satisfactory QSAR (Quantitative Structure Activity Relationship) models has been obtained. In addition relative influence of some physical-chemical factors on variation of acute toxicity estimated on the base of QSAR models.

Pages
95-104
Paper at repository of SibFU
https://elib.sfu-kras.ru/handle/2311/2858