Journal of Siberian Federal University. Chemistry / The Investigation of Acute Toxicity of Esters on the Base 2D Simplex Representation of Molecular Structure

Full text (.pdf)
Issue
Journal of Siberian Federal University. Chemistry. 2013 6 (1)
Authors
Tinkov, Oleg V.; Polischuk, Pavel G.; Artemenko, Anatoly G.; Ognichenko, Liudmila N.; Kuz’min, 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;; Ognichenko, Liudmila N.: A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, 86 Lustdorfskaya Doroga, Odessa, 65080 Ukraine;; Kuz’min, Victor E.: A.V. Bogatsky Physical-Chemical Institute NAS of Ukraine, 86 Lustdorfskaya Doroga, Odessa, 65080 Ukraine;
Keywords
acute toxicity; esters; modeling
Abstract

The investigation of influence of the molecular structure of esters on acute toxicity has been carried out by 2D simplex representation of molecular structure with help of approaches Partial Least Squares. The quite satisfactory QSAR (Quantitative Structure Activity Relationship) models has 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 estimated on the base of QSAR models.

Pages
65-75
Paper at repository of SibFU
https://elib.sfu-kras.ru/handle/2311/9765