Application of OECD QSAR Toolbox software for predicting the mutagenic effects of chemicals

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Abstract

Introduction. The introduction of new chemical products to the market requires a preliminary assessment of their danger to human health and the environment, including specific and long-term effects. Taking into account the medical and social significance of the consequences of exposure to chemicals with a mutagenic effect on the body, the study of genotoxicity / mutagenicity seems to be extremely relevant. In order to reduce the number of experiments performed on animals, calculation methods are being actively introduced into toxicological practice, in particular OECD QSAR Toolbox software. Therefore, the aim of our research was to study the possibility of using the OECD QSAR Toolbox software to predict the mutagenic effects of chemicals.

Material and methods. OECD QSAR Toolbox software version 4.4.1., OECD guidelines on the assessment of the mutagenic effect.

Results and discussion. We have developed the “Guidelines for predicting the mutagenic effects of chemicals”, which includes a detailed description and work with the program when predicting the mutagenic effects of chemicals. Based on the analysis of OECD documents on the assessment of the mutagenic potential of chemicals, seven most widely used tests were selected, which allow evaluating the effect on various test objects in the presence / absence of metabolic activation systems. For methods, indicators were selected that must be set to start the calculation in the QSAR Toolbox software. The most suitable databases and profilers were also indentified.

Conclusion. Forecasting using the OECD QSAR Toolbox software is a screening method that involves performing several calculations using the results of various experimental studies for analogs, and subsequent expert interpretation of the data obtained.

Author contribution:
Khamidulina Kh.Kh. — the concept and design of the study, editing, approval of the final version of the article, responsibility for the integrity of all parts of the article;
Tarasova E.V. — the concept and design of the study, collection and processing of materials, writing the text, editing;
Lastovetskiy M.L. — collection and processing of materials, writing the text, editing.

Conflict of interest. The authors declare no conflicts of interest.

Funding. The state program «Ensuring the chemical and biological safety of the Russian Federation» funded the study.

Received: November 23, 2022 / Accepted: December 12, 2022 / Published: December 30, 2022

About the authors

Khalidya Khizbulaevna Khamidulina

Russian Register of Potentially Hazardous Chemical and Biological Substances - Branch of F.F. Erisman Federal Scientific Center of Hygiene; Russian Medical Academy of Continuous Professional Education, RF Ministry of Health

Author for correspondence.
Email: director@rosreg.info
ORCID iD: 0000-0001-7319-5337

Doctor of medical sciences, director of the Russian Register of Potentially Hazardous Chemical and Biological Substances – Branch of F.F. Erisman Federal Scientific Center of Hygiene, Rospotrebnadzor, 121087, Moscow, Russian Federation; Professor, Head of the Department of Hygiene, Russian Medical Academy of Continuous Professional Education, RF Ministry of Health, 125993, Moscow, Russian Federation.

e-mail: director@rosreg.info

Russian Federation

Elena Vladimirovna Tarasova

Russian Register of Potentially Hazardous Chemical and Biological Substances - Branch of F.F. Erisman Federal Scientific Center of Hygiene

Email: secretary@rosreg.info
ORCID iD: 0000-0002-4020-3123

Кандидат химических наук, химик-эксперт филиала РПОХБВ ФБУН ФНЦГ им. Ф.Ф. Эрисмана Роспотребнадзора, г. Москва.

e-mail: secretary@rosreg.info 

Russian Federation

Mikhail Leonidovich Lastovetskiy

Russian Register of Potentially Hazardous Chemical and Biological Substances - Branch of F.F. Erisman Federal Scientific Center of Hygiene

Email: noemail@neicon.ru
ORCID iD: 0000-0001-9887-0626

Химик-эксперт филиала РПОХБВ ФБУН ФНЦГ им. Ф.Ф. Эрисмана Роспотребнадзора, г. Москва.

e-mail: secretary@rosreg.info 

Russian Federation

References

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Copyright (c) 2022 Khamidulina K.K., Tarasova E.V., Lastovetskiy M.L.


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