QSAR Opportunities in Computer Modeling of the Chemical Structure-Properties Interrelation

QSAR Opportunities in Computer Modeling of the Chemical Structure-Properties Interrelation

A.V. Derbenev, researcher of the Association «Nonprofit partnership Coordination and Information center of the CIS Member States»; Moscow
 
e-mail: info@ciscenter.org
 
Currently, it is noted that the analysis and identification of the hazardous properties of new chemicals is widely in demand in various industries. Laboratory research (testing) of new chemicals is quite expensive and, taking into account the intensification of the chemical industry and experts’ forecasts on the synthesis of more than 300 million new chemicals over the next 30 years, the problem of finding affordable and quick methods to identify the properties of unstudied chemicals is more than ever relevant. The use of alternative methods for testing chemical products allows not only to avoid in vivo tests (on living organisms), which are less humane than in vitro methods, but also to reduce the cost of such tests.
One of the alternative research methods is the method of searching for quantitative relations of the structure-property of QSAR. So, for example, using the OECD software QSAR Toolbox, developed on the basis of the aforementioned method, it is possible to predict properties both at a qualitative level (for example, whether a chemical substance will have one or another type of effect on the body) and at a quantitative level (prediction of numerical property values).
Thus, the aim of the article is to study the capabilities of the OECD QSAR Toolbox software in terms of the problem of finding affordable and quick methods for identifying the properties of unexplored chemicals in the framework of Russian legislation.
 
Keywords: QSAR, structure-property, alternative tests, QSAR Toolbox, state registration of the TR EAEU 041/2017.
 
References:
1.            TR EAEU 041/2017. Technical regulation of the Eurasian Economic Union «On the safety of chemical products». Available at: http://www.consultant.ru/document/cons_doc_LAW_216966/ (accessed 02 of October 2019).
2.            State Standard 30333-2007. Safety data sheet for chemical products. General requirements. Available at: http://www.testprom.ru/img_user/razdel-pasport-bezopasnosti/gost-30333-2...(accessed 02 of October 2019).
3.            State Standard 31340-2013 Warning labeling of chemical products. General requirements. Available at: http://docs.cntd.ru/document/1200107846 (accessed 02 of October 2019).
4.            The official OECD QSAR Toolbox software website in English. Available at: https://qsartoolbox.org (accessed 02 of October 2019).
5.            Project «Recommendations for standardization. Guidelines for grouping similar chemicals into toxicologically relevant categories to address toxicity information gaps using the OECD QSAR Toolbox software».
6.            Tutorials for working with QSAR Toolbox software in English. Available at: http://oasis-lmc.org/products/software/toolbox/toolbox-support.aspx (accessed 02 of October 2019).
DOI: 10.34214/2312-5209-2019-24-4-79-84

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