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

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Abstract

Introduction. The study of chemicals for the presence of a reprotoxic effect is a complex, time-consuming and resource-intensive process, therefore, alternative screening approaches are being developed by the international community. As such screening approaches, calculation methods are actively introduced into toxicological practice using the OECD QSAR Toolbox software. Therefore, the aim of our research was to write a manual on predicting the reprotoxic effects of chemicals using the OECD QSAR Toolbox software.

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

Results and discussion. We have developed the manual “Prediction of the reprotoxic effect of chemicals”, selected six of the most informative and used OECD testing methods for assessing the reprotoxic potential of chemicals, studied and described the component of the “DART scheme” program, which is used to predict reproductive toxicity. The parameters that need to be set in the program to perform calculations are also selected: endpoints, profilers, databases, and others. The results of calculations in the program are presented in the form of tables.

Conclusion. Prediction of reprotoxicity using software is a screening method that allows you to select analogue substances and calculate approximate NOAEL / LOAEL values for subsequent experimental determination.

The calculated data are close to the experimental ones, however, the qualified work of an expert is required to select analogues and interpret the results 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.

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

Received: July 07, 2023 / Accepted: July 29, 2023 / Published: August 30, 2023

About the authors

Mikhail Leonidovich Lastovetskiy

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

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

Химик-эксперт филиала «Российский регистр потенциально опасных химических и биологических веществ» ФБУН «Федеральный научный центр гигиены им. Ф.Ф. Эрисмана» Федеральной службы по надзору в сфере защиты прав потребителей и благополучия человека, 121087, г. Москва, Россия.

e-mail: secretary@rosreg.info

Russian Federation

Khalidya Khizbulaevna Khamidulina

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

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, Rospotrebnadzor

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

Кандидат химических наук, химик-эксперт филиала «Российский регистр потенциально опасных химических и биологических веществ» ФБУН «Федеральный научный центр гигиены им. Ф.Ф. Эрисмана» Федеральной службы по надзору в сфере защиты прав потребителей и благополучия человека, 121087, г. Москва, Россия.

e-mail: secretary@rosreg.info

Russian Federation

References

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Copyright (c) 2023 Lastovetskiy M.L., Khamidulina K.K., Tarasova E.V.


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