Prognostic systems in preventive toxicology (literature review)

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

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:
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. The authors declare no conflicts of interest.

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

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