Preview

Hygiene and Sanitation

Advanced search
Open Access Open Access  Restricted Access Subscription Access

Information resources in the field of toxicity and danger of chemicals as a modern tool of preventive toxicology

https://doi.org/10.47470/0016-9900-2024-103-10-1243-1250

EDN: pvtkpj

Abstract

This article examines the history of the development of databases and national registries of chemical substances formed to implement programs to protect the environment and public health. A review of modern information retrieval systems is given that provide access to data about the physicochemical, toxicological and hygienic properties of chemicals. The functionality of the studied systems was assessed for the completeness of information about chemicals, their properties, effects on the body of warm-blooded animals, ecotoxicity, and use. The review was carried out using the following databases: Register of toxic effects of chemical compounds RTECS; Risk Assessment Information System (RAIS); PubChem; eChemPortal; ChemSpider; CompTox Chemistry Dashboard. The analysis showed the databases to contain a large amount of data on the characteristics of various chemical compounds. However, each database has its own specifics and requires certain skills when searching for the necessary information, which significantly complicates this procedure and affects the speed of processing the information received. In this regard, at the moment there is a need to develop a software product, the functionality of which will allow searching for the necessary information in all publicly available chemical substance databases. Automation of information and analytical activities will make it possible to significantly reduce the time spent working with various resources when conducting federal state sanitary and epidemiological surveillance and medical care for workers with particularly hazardous working conditions. Centre for Strategic Planning, of the Federal medical and biological agency is working to create a new software product “Hygienic Characteristics”, which will contain all the basic information about the toxicity of chemicals.

Contribution:
Lebed-Sharlevich Ya.I., Manaeva E.S. — collection and processing of material, writing a text, editing;
Potapchenko T.D. — editing.
All authors are responsible for the concept and design of the study, integrity of all parts of the manuscript and approval of the manuscript final version.

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

Acknowledgement. The study was carried out as a part of the state assignment (code: Chemical safety).

Received: July 5, 2024 / Revised: October 11, 2024 / Accepted: October 15, 2024 / Published: November 19, 2024

About the Authors

Timur D. Potapchenko
Centre for Strategic Planning of the Federal medical and biological agency
Russian Federation

PhD (Engineering), Junior Researcher at the Department of Preventive Toxicology and Biomedical Research, Centre for Strategic Planning of the Federal medical and biological agency, Moscow 119121, Russian Federation

e-mail: TPotapchenko@cspmz.ru



Yana I. Lebed-Sharlevich
Centre for Strategic Planning of the Federal medical and biological agency
Russian Federation

PhD (Biology), Senior Researcher at the Department of Preventive Toxicology and Biomedical Research, Centre for Strategic Planning of the Federal medical and biological agency, Moscow 119121, Russian Federation

e-mail: YaSharlevich@cspmz.ru



Elizaveta S. Manaeva
Centre for Strategic Planning of the Federal medical and biological agency
Russian Federation

PhD (Biology), Senior Researcher at the Department of Preventive Toxicology and Biomedical Research, Centre for Strategic Planning of the Federal medical and biological agency, Moscow 119121, Russian Federation

e-mail: EManaeva@cspfmba.ru



References

1. Khamidulina Kh.Kh., Kurlyandskiy B.A. Federal Budget Health Establishment «Russian Register of Potentially Hazardous Chemical and Biological Substances»: 20-year experience in information and analytical activity. Toksikologicheskii vestnik. 2012; (6): 2–5. https://elibrary.ru/tquofp (in Russian)

2. Strategic Approach to International Chemicals Management; 2007. Available at: https://saicm.org/About/Documents/tabid/5460/language/en-US/Default.aspx

3. WHO. National chemicals registers and inventories: benefits and approaches to development; 2018. Available at: https://who.int/europe/publications/i/item/9789289052948

4. ChemSafetyPRO. Japanese ENCS: List of Existing and New Chemical Substances. Available at: https://chemsafetypro.com/Topics/Japan/Japan_ENCS_Inventory_of_Existing_and_New_Chemical_Substances.html

5. EPA. TSCA Chemical Substance Inventory. About the TSCA Chemical Substance Inventory. Available at: https://epa.gov/tsca-inventory/about-tsca-chemical-substance-inventory

6. Regulation (EC) No 1907/2006 of the European Parliament and of the Council of 18 December 2006 concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), establishing a European Chemicals Agency, amending Directive 1999/45/EC and repealing Council Regulation (EEC) No 793/93 and Commission Regulation (EC) No 1488/94 as well as Council Directive 76/769/EEC and Commission Directives 91/155/EEC, 93/67/EEC, 93/105/EC and 2000/21/EC; 2006. Available at: https://clck.ru/3EZqm4

7. Khamidulina Kh.Kh., Yeghiazaryan A.R., Shvykina S.A. Russian Register of Potentially Hazardous Chemical and Biological Substances: 30 years in the forefront of chemical safety in the Russian Federation. Zdravookhranenie Rossiiskoi Federatsii. 2022; 66(5): 428–30. https://doi.org/10.47470/0044-197X-2022-66-5-428-430 https://elibrary.ru/vergpz (in Russian)

8. Russian Register of Potentially Hazardous Chemical and Biological Substances. Available at: https://rpohv.ru/online/

9. Miroshnik A.A., Filatkin P.V., Druzhinina N.A. The role of the technical regulation of the Eurasian Economic Union «On the safety of chemical products» in development of the system of state national regulation of chemicals and mixtures circulation in the Russian Federation. Vestnik Evraziiskoi nauki. 2021; 13(6): 43. https://elibrary.ru/sijvnf (in Russian)

10. Sudarkina E.S., Lyashik A.M., Yurasova A.A. The PB Register as a means of providing consumers with quality information. Kompetentnost’. 2013; (7): 24–7. https://elibrary.ru/thvgfb (in Russian)

11. RTECS. Available at: https://clck.ru/3EZrC5l

12. BIOVIA Databases. RTECS. Available at: https://3ds.com/products/biovia/databases

13. Sweet D.V., Anderson V.P., Fang J. An overview of the registry of toxic effects of chemical substances (RTECS): critical information on chemical hazards. Chem. Health Saf. 1999; 6(6): 12–6. https://doi.org/10.1016/S1074-9098(99)00058-1

14. BIOVIA Bioactivity databases. Datasheet. Available at: https://3ds.com/assets/invest/2023-10/biovia-bioactivity-databases.pdf

15. Comprehensive Guide to the Registry of Toxic Effects of Chemical Substances (RTECS®). Available at: https://cchst.ca/products/Supplements/RTECS_English/RTECSGuideFeb2021.pdf

16. von Korff M., Sander T. Toxicity-indicating structural patterns. J. Chem. Inf. Model. 2006; 46(2): 536–44. https://doi.org/10.1021/ci050358k

17. Wang J., Lai L., Tang Y. Structural features of toxic chemicals for specific toxicity. J. Chem. Inf. Comput. Sci. 1999; 39(6): 1173–89. https://doi.org/10.1021/ci990039r

18. Bhat T., Dolislager F., Stewart D., Manning K., Noto K., Galloway L., et al. An Overview of the Risk Assessment Information System. Oak Ridge; 2023.

19. RAIS Chemical PRG Calculator. Available at: https://rais.ornl.gov/cgi-bin/prg/PRG_search?select=chem

20. Kim S., Chen J., Cheng T., Gindulyte A., He J., He S., et al. PubChem 2023 update. Nucleic Acids Res. 2023; 51(D1): D1373–80. https://doi.org/10.1093/nar/gkac956

21. Tomasulo P. ChemIDplus – super source for chemical and drug information. Med. Ref. Serv. Q. 2002; 21(1): 53–9. https://doi.org/10.1300/J115v21n01_04

22. ChemIDplus and the Drug Information Portal Content Available From PubChem Only Starting December 2022. Available at: https://nlm.nih.gov/pubs/techbull/ja22/ja22_pubchem.html

23. Kim S., Thiessen P.A., Cheng T., Zhang J., Gindulyte A., Bolton E.E. PUG-View: programmatic access to chemical annotations integrated in PubChem. J. Cheminform. 2019; 11(1): 56. https://doi.org/10.1186/s13321-019-0375-2

24. PubChem Data Sources. Available at: https://pubchem.ncbi.nlm.nih.gov/sources/

25. Kim S. Exploring chemical information in PubChem. Curr. Protoc. 2021; 1(8): e217. https://doi.org/10.1002/cpz1.217

26. PubChem. Available at: https://pubchem.ncbi.nlm.nih.gov/

27. Kim S., Thiessen P.A., Bolton E.E., Chen J., Fu G., Gindulyte A., et al. PubChem substance and compound databases. Nucleic Acids Res. 2016; 44(D1): D1202–13. https://doi.org/10.1093/nar/gkv951

28. Li Q., Cheng T., Wang Y., Bryant S.H. PubChem as a public resource for drug discovery. Drug Discov. Today. 2010; 15(23–24): 1052–7. https://doi.org/10.1016/j.drudis.2010.10.003

29. Kim S., Chen J., Cheng T., Gindulyte A., He J., He S., et al. PubChem in 2021: new data content and improved web interfaces. Nucleic Acids Res. 2021; 49(D1): D1388–95. https://doi.org/10.1093/nar/gkaa971

30. Himmetoglu B. Tree based machine learning framework for predicting ground state energies of molecules. J. Chem. Phys. 2016; 145(13): 134101. https://doi.org/10.1063/1.4964093

31. Ludwig M., Dührkop K., Böcker S. Bayesian networks for mass spectrometric metabolite identification via molecular fingerprints. Bioinformatics. 2018; 34(13): i333–40. https://doi.org/10.1093/bioinformatics/bty245

32. Dias T., Gaudêncio S.P., Pereira F. A computer-driven approach to discover natural product leads for methicillin-resistant Staphylococcus aureus infection therapy. Mar. Drugs. 2018; 17(1): 16. https://doi.org/10.3390/md17010016

33. Korkmaz S. Deep learning-based imbalanced data classification for drug discovery. J. Chem. Inf. Model. 2020; 60(9): 4180–90. https://doi.org/10.1021/acs.jcim.9b01162

34. Isigkeit L., Chaikuad A., Merk D. A consensus compound/bioactivity dataset for data-driven drug design and chemogenomics. Molecules. 2022; 27(8): 2513. https://doi.org/10.3390/molecules27082513

35. Policy Commons. Sally D.M. eChemPortal eChemPortal Guidance for New Participants; 2023. Available at: https://policycommons.net/artifacts/3812111/echemportal-echemportal-guidance-for-new-participants/4618027/

36. eChemPortal. General Information on the Portal. Available at: https://echemportal.org/echemportal/page/1

37. Pence H.E., Williams A. ChemSpider: An online chemical information resource. J. Chem. Educ. 2010; 87(11): 1123–4. https://doi.org/10.1021/ed100697w

38. Williams A.J., Grulke C.M., Edwards J., McEachran A.D., Mansouri K., Baker N.C., et al. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry. J. Cheminform. 2017; 9(1): 61. https://doi.org/10.1186/s13321-017-0247-6

39. Lowe C.N., Williams A.J. Enabling high-throughput searches for multiple chemical data using the US-EPA CompTox chemicals dashboard. J. Chem. Inf. Model. 2021; 61(2): 565–70. https://doi.org/10.1021%2Facs.jcim.0c01273

40. Helman G., Shah I., Williams A.J., Edwards J., Dunne J., Patlewicz G. Generalised read-across (GenRA): a workflow implemented into the EPA CompTox chemicals dashboard. Altex. 2019; 36(3): 462–5. https://doi.org/10.14573/altex.1811292

41. Baker N., Knudsen T., Williams A. Abstract Sifter: a comprehensive front-end system to PubMed. F1000Res. 2017; 6: Chem Inf Sci-2164. https://doi.org/10.12688/f1000research.12865.1

42. Williams A.J., Lambert J.C., Thayer K., Dorne J.L.C. Sourcing data on chemical properties and hazard data from the US-EPA CompTox Chemicals Dashboard: A practical guide for human risk assessment. Environ. Int. 2021; 154: 106566. https://doi.org/10.1016/j.envint.2021.106566

43. Polishchuk P.G., Madzhidov T.I., Varnek A. Estimation of the size of drug-like chemical space based on GDB-17 data. J. Comput. Aided Mol. Des. 2013; 27(8): 675–9. https://doi.org/10.1007/s10822-013-9672-4


Review

For citations:


Potapchenko T.D., Lebed-Sharlevich Ya.I., Manaeva E.S. Information resources in the field of toxicity and danger of chemicals as a modern tool of preventive toxicology. Hygiene and Sanitation. 2024;103(10):1243-1250. (In Russ.) https://doi.org/10.47470/0016-9900-2024-103-10-1243-1250. EDN: pvtkpj

Views: 155


ISSN 0016-9900 (Print)
ISSN 2412-0650 (Online)