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Yang, C, Cronin, MTD, Arvidson, K, Bienfait, B, Enoch, SJ, Heldreth, B, Hobocienski, B, Muldoon-Jacobs, K, Lan, Y, Madden, JC, Magdziarz, T, Marusczyk, J, Mostrag, A, Nelms, MD, Przybylak, KR, Rathman, JF, Richarz, A-N, Richard, AM, Ribeiro, JV, Sacher, O , Schwab, C, Vitcheva, P, Volarath, P and Worth, AP (2021) COSMOS Next Generation – a public knowledge base leveraging chemical and biological data to support the regulatory assessment of chemicals. Computational Toxicology, 19. ISSN 2468-1113
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Abstract
The COSMOS Database (DB) was originally established to provide reliable data for cosmetics-related chemicals within the COSMOS Project funded as part of the SEURAT-1 Research Initiative. The database has subsequently been maintained and developed further to COSMOS Next Generation (NG), a combination of database and in silico tools, essential components of a knowledge base. COSMOS DB provided a cosmetics inventory as well as other regulatory inventories, accompanied by assessment results and in vitro and in vivo toxicity data. In addition to data content curation, much effort was dedicated to data governance – data authorization, characterization of quality, documentation of meta information, and control of data use. Through this effort, COSMOS DB was able to merge and fuse data of various types from different sources. Building on the previous effort, the COSMOS Minimum Inclusion (MINIS) criteria for a toxicity database were further expanded to quantify the reliability of studies. COSMOS NG features multiple fingerprints for analysing structure similarity, and new tools to calculate molecular properties and screen chemicals with endpoint-related public profilers, such as DNA and protein binders, liver alerts and genotoxic alerts. The publicly available COSMOS NG enables users to compile information and execute analyses such as category formation and read-across. This paper provides a step-by-step guided workflow for a simple read-across case, starting from a target structure and culminating in an estimation of a NOAEL confidence interval. Given its strong technical foundation, inclusion of quality-reviewed data, and provision of tools designed to facilitate communication between users, COSMOS NG is a first step towards building a toxicological knowledge hub leveraging many public data systems for chemical safety evaluation. We continue to monitor the feedback from the user community at support@mn-am.eu.
| Item Type: | Article |
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| Subjects: | Q Science > QD Chemistry R Medicine > RS Pharmacy and materia medica |
| Divisions: | Pharmacy & Biomolecular Sciences |
| Publisher: | Elsevier |
| Date Deposited: | 02 Jun 2021 10:30 |
| Last Modified: | 10 Jan 2022 11:45 |
| DOI or ID number: | 10.1016/j.comtox.2021.100175 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/15083 |
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