Comparative analysis of methods for predicting the toxicity of chemicals (literature review)

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Abstract

The number of registered chemicals has doubled over the past seven years to 200 million compounds. Currently, the development of alternative research methods is becoming increasingly important. The methods of cross-reading and machine learning are of the greatest interest to researchers.The purpose of the study is to conduct a comparative analysis of read-across and machine learning methods used in predicting the toxicity of chemicals.A search was conducted for regulatory legal acts on two information and legal portals – ConsultantPlus and Garant.ru. The search for scientific literature was conducted using the PubMed database, the Cyberleninka scientific electronic library and the eLIBRARY electronic library using keywords such as "read-across", "toxicity prediction", "machine learning", and their analogues in Russian. The reports in Russian and English for the last 25 years have been selected, taking into account the inclusion and exclusion criteria. The conducted review showed the multidirectional application of read-across and machine learning in predicting the toxicity of chemicals. Despite the fact that there is a number of limitations to the use of these methods, a number of studies have demonstrated sufficient reliability and accuracy of their use. The combined use of read-across and machine learning will allow more effective predicting of chemical toxicity.Conclusion. The conducted review showed the multidirectional application of read-across and machine learning in predicting the toxicity of chemicals. Despite the fact that there is a number of limitations to the use of these methods, a number of studies have demonstrated sufficient reliability and accuracy of their use. The combined use of read-across and machine learning will allow more effective predicting the chemical toxicity.Contribution: Guseva E.A. – research concept and design, material collection and data processing, text writing; Nikolayeva N.I. – editing; Savranets E.V., Zhantlisova D.M. – material collection and data processing; Onishchenko G.G. – editing. All authors are responsible for the integrity of all parts of the manuscript and approval of the manuscript final version.Conflict of interest. The authors declare no conflict of interest.Funding. The study had no sponsorship.Received: January 15, 2025 / Accepted: March 26, 2025 / Published: June 27, 2025

About the authors

Ekaterina A. Guseva

Sechenov First Moscow State Medical University (Sechenov University), Moscow, 199911, Russian Federation

Author for correspondence.
Email: guseva_e_a@staff.sechenov.ru

Natalia I. Nikolaeva

Sechenov First Moscow State Medical University (Sechenov University), Moscow, 199911, Russian Federation

Email: nativ.nikolayeva@gmail.com

Elizaveta V. Savranets

Domodedovo Hospital

Email: guseva_e_a@staff.sechenov.ru

Daria M. Zhantlisova

Federal Scientific Research Center for Hygiene named after F.F. Erisman

Email: guseva_e_a@staff.sechenov.ru

Gennadij G. Onishchenko

Sechenov First Moscow State Medical University (Sechenov University), Moscow, 199911, Russian Federation

Email: ecology.n@1msmu.ru

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