Yang C, Cronin M T D, Arvidson K B, Bienfait B, Enoch S J, Heldreth B, Hobocienski B, Muldoon-Jacobs K, Lan Y, Madden J C, Magdziarz T, Marusczyk J, Mostrag A, Nelms M, Neagu D, Przybylak K, Rathman J F, Park J, Richarz A-N, Richard A M, Ribeiro J V, Sacher O, Schwab C, Vitcheva V, Volarath P, Worth A P
MN-AM, Columbus, OH, USA.
MN-AM Nürnberg, Germany.
Comput Toxicol. 2021 Aug;19:100175. doi: 10.1016/j.comtox.2021.100175.
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 into COSMOS Next Generation (NG), a combination of database and tools, essential components of a knowledge base. COSMOS DB provided a cosmetics inventory as well as other regulatory inventories, accompanied by assessment results and and toxicity data. In addition to data content curation, much effort was dedicated to data governance - data authorisation, characterisation 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.com.
COSMOS数据库最初是为在作为SEURAT-1研究计划一部分而资助的COSMOS项目中提供与化妆品相关化学品的可靠数据而建立的。该数据库随后得到维护，并进一步发展为COSMOS下一代（NG），它是数据库和工具的组合，是知识库的重要组成部分。COSMOS数据库提供了化妆品清单以及其他监管清单，并附有评估结果和毒性数据。除了数据内容管理外，还投入了大量精力进行数据治理——数据授权、质量表征、元信息记录以及数据使用控制。通过这项工作，COSMOS数据库能够合并和融合来自不同来源的各种类型的数据。在之前工作的基础上，毒性数据库的COSMOS最小纳入（MINIS）标准进一步扩展，以量化研究的可靠性。COSMOS NG具有用于分析结构相似性的多个指纹，以及用于计算分子性质和使用与终点相关的公共分析器（如DNA和蛋白质结合剂、肝脏警报和遗传毒性警报）筛选化学品的新工具。公开可用的COSMOS NG使用户能够汇编信息并执行诸如类别形成和类推等分析。本文提供了一个简单类推案例的逐步指导工作流程，从目标结构开始，最终估计无观察到有害作用水平（NOAEL）置信区间。鉴于其强大的技术基础、纳入经过质量审查的数据以及提供旨在促进用户之间交流的工具，COSMOS NG是朝着利用许多公共数据系统进行化学安全评估建立毒理学知识中心迈出的第一步。我们继续在support@mn-am.com监测用户社区的反馈。
