toxreviewТоксикологический вестникToxicological Review0869-79223034-4611Federal Scientific Center of Hygiene named after F.F. Erisman10.47470/0869-7922-2025-33-2-134-143fxrxwatoxreview-967Research ArticleМЕТОДЫ ИССЛЕДОВАНИЙRESEARCH METHODSПрогностические системы в профилактической токсикологии (обзор литературы)Prognostic systems in preventive toxicology (literature review)https://orcid.org/0000-0001-7319-5337ХамидулинаХалидя ХизбулаевнаKhamidulinaKhalidya Kh.

Доктор медицинских наук, главный научный сотрудник, руководитель Научного информационно-аналитического центра PПОХБВ ФБУН «ФНЦГ им. Ф.Ф. Эрисмана» Роспотребнадзора, 121087, Москва, Россия; профессор, заведующая кафедрой гигиены ФГБОУ ДПО РМАНПО Минздрава России, 125993, Москва, Россия

e-mail: rpohbv@fncg.ru

Doctor of Medical Sciences, Head of the Scientific Information and Analytical Center "Russian Register of Potentially Hazardous Chemical and Biological Substances" of the 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: rpohbv@fncg.ru

rpohbv@fncg.ruhttps://orcid.org/0000-0002-4020-3123ТарасоваЕлена ВладимировнаTarasovaElena V.

Кандидат химических наук, старший научный сотрудник, зам. руководителя Научного информационно-аналитического центра PПОХБВ ФБУН «ФНЦГ им. Ф.Ф. Эрисмана» Роспотребнадзора, 121087, Москва, Россия

e-mail: rpohbv@fncg.ru

Candidate of Chemical Sciences, Deputy Head of the Scientific Information and Analytical Center "Russian Register of Potentially Hazardous Chemical and Biological Substances" of the F.F. Erisman Federal Scientific Center of Hygiene, Rospotrebnadzor, 121087, Moscow, Russian Federation

e-mail: rpohbv@fncg.ru

rpohbv@fncg.ruhttps://orcid.org/0000-0001-9887-0626ЛастовецкийМихаил ЛеонидовичLastovetskiyMikhail L.

Химик-эксперт Научного информационно-аналитического центра PПОХБВ ФБУН «ФНЦГ им. Ф.Ф. Эрисмана» Роспотребнадзора, 121087, Москва, Россия

e-mail: rpohbv@fncg.ru

Chemist-expert of the Scientific Information and Analytical Center "Russian Register of Potentially Hazardous Chemical and Biological Substances" of the F.F. Erisman Federal Scientific Center of Hygiene, Rospotrebnadzor, 121087, Moscow, Russian Federation

e-mail: rpohbv@fncg.ru

rpohbv@fncg.ruНаучный информационно-аналитический центр «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; ФГБОУ ДПО «Российская медицинская академия непрерывного профессионального образования» Министерства здравоохранения Российской ФедерацииРоссияScientific Information and Analytical Center “Russian Register of Potentially Hazardous Chemical and Biological Substances” of the F.F. Erisman Federal Scientific Center of Hygiene, Rospotrebnadzor; Russian Medical Academy of Continuous Professional Education, RF Ministry of HealthRussian FederationНаучный информационно-аналитический центр «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 человекаРоссияScientific Information and Analytical Center “Russian Register of Potentially Hazardous Chemical and Biological Substances” of the F.F. Erisman Federal Scientific Center of Hygiene, RospotrebnadzorRussian Federation202530042025332134143Copyright © Хамидулина Х.Х., Тарасова Е.В., Ластовецкий М.Л., 20252025Хамидулина Х.Х., Тарасова Е.В., Ластовецкий М.Л.Khamidulina K.K., Tarasova E.V., Lastovetskiy M.L.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.toxreview.ru/jour/article/view/967Введение

Введение. В настоящее время мировое научное сообщество рекомендует всё шире использовать методы in silico при оценке опасности химических веществ. Из методов компьютерного моделирования наиболее популярными являются прогностические системы на основе методов структура-активность (QSAR), применяемые в комплексной оценке и прогнозировании опасности.

Цель настоящего исследования – обзор возможностей прогностических систем для выявления наиболее информативной при решении вопросов профилактической токсикологии.

Материал и методы

Материал и методы. Проведён анализ программных продуктов ОЭСР QSAR Toolbox, VEGA Qsar, AMBIT, Toxtree, CAESAR software, TEST, Danish (Q)SAR Database, Syntelly, а также статей, посвященных практике использования прогностических систем в токсикологии.

Результаты

Результаты. Прогностические модели QSAR позволяют оценить различные виды опасности. Наибольшую значимость представляют данные о специфических и отдалённых эффектах химических веществ, которые в классической токсикологии требуют значительных материальных и временных ресурсов. Для более глубокого изучения возможности использования прогностических систем в решении вопросов профилактической токсикологии по критериям информативности и достоверности получаемых результатов выбраны ОЭСР QSAR Toolbox, VEGA Qsar, AMBIT, Toxtree, CAESAR software, TEST, Danish (Q)SAR Database, Syntelly.

Ограничения исследования

Ограничения исследования. Исследование было проведено посредством изучения баз данных Scopus, Web of Science, PubMed, ResearchGate, Cyberleninka, РИНЦ, eLIBRARY.

Заключение

Заключение. Проведённый анализ показал, что в большинстве программных продуктов происходит слияние и «обмен» (интегрирование) моделями QSAR. Наибольшее количество показателей опасности химических веществ позволяет оценивать QSAR Toolbox, при этом предоставляя возможность задавать необходимые для исследователя показатели токсичности.

Участие авторов

Участие авторов: Хамидулина Х.Х. – концепция и дизайн исследования, редактирование, утверждение окончательного варианта статьи, ответственность за целостность всех частей статьи; Тарасова Е.В. – написание текста, редактирование;Ластовецкий М.Л. – сбор и обработка материала, написание текста, редактирование.

Конфликт интересов

Конфликт интересов. Авторы заявляют об отсутствии конфликта интересов.

Финансирование

Финансирование. Выполнено в рамках научно-исследовательской работы «Валидация альтернативных методов исследования при оценке опасности и риска воздействия химических веществ на здоровье человека в качестве инструмента регулирования безопасности химического фактора».

Поступила в редакцию

Поступила в редакцию: 23 февраля 2025 / Принята к печати: 25 февраля 2025 / Опубликована: 30 апреля 2025

Introduction

Introduction. Currently, the world scientific community recommends the increasing use of in silico methods in assessing the hazard of chemicals. Of the computer modeling methods, the most popular are predictive systems based on structure-activity (QSAR) methods, used in complex hazard assessment and forecasting.

The purpose of this study is to review the capabilities of prognostic systems to identify the most informative one when solving issues of preventive toxicology.

Material and methods

Material and methods. The analysis of the OECD QSAR Toolbox software, VEGA Qsar, AMBIT, Toxtree, CAESAR software, TEST, Danish (Q)SAR Database, Syntelly, as well as articles on the practice of using predictive systems in toxicology, was conducted.

Results

Results. QSAR predictive models allow to assess various types of hazards. The data on the specific and long-term effects of chemicals, which in classical toxicology require a significant material and time resource, are of the greatest importance. For a deeper study of the possibility of using predictive systems in solving preventive toxicology issues, according to the criteria of informativeness and reliability of positive results, the OECD QSAR Toolbox, VEGA Qsar, AMBIT, Toxtree, CAESAR software, TEST, Danish (Q)SAR Database, Syntelly were selected.

Limitations

Limitations. The study was conducted through the study of databases Scopus, Web of Science, PubMed, ResearchGate, Cyberleninka, RSCI, eLibrary.

Conclusion

Conclusion. The analysis showed that most software products merge and “exchange” (integrate) QSAR models. The largest number of hazard indicators of chemicals allows to evaluate the QSAR Toolbox, while providing the opportunity to set the necessary toxicity indicators for the researcher.

Authors’ contribution

Authors’ 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. – writing and editing the text; Lastovetskiy M.L. – collection and processing of materials, writing and editing the text.

Conflict of interest

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

Funding

Funding. Carried out as part of the research project «Validation of alternative research methods in assessing the hazard and risk of exposure to chemicals on human health as a tool for regulating the safety of chemical factors».

Received

Received: February 23, 2025 / Accepted: February 25, 2025 / Published: April 30, 2025

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The authors declare that there are no conflicts of interest present.