Williams Antony J, Grulke Christopher M, Edwards Jeff, McEachran Andrew D, Mansouri Kamel, Baker Nancy C, Patlewicz Grace, Shah Imran, Wambaugh John F, Judson Richard S, Richard Ann M
National Center for Computational Toxicology, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, NC, USA.
Oak Ridge Institute for Science and Education, Oak Ridge, TN, USA.
J Cheminform. 2017 Nov 28;9(1):61. doi: 10.1186/s13321-017-0247-6.
Despite an abundance of online databases providing access to chemical data, there is increasing demand for high-quality, structure-curated, open data to meet the various needs of the environmental sciences and computational toxicology communities. The U.S. Environmental Protection Agency's (EPA) web-based CompTox Chemistry Dashboard is addressing these needs by integrating diverse types of relevant domain data through a cheminformatics layer, built upon a database of curated substances linked to chemical structures. These data include physicochemical, environmental fate and transport, exposure, usage, in vivo toxicity, and in vitro bioassay data, surfaced through an integration hub with link-outs to additional EPA data and public domain online resources. Batch searching allows for direct chemical identifier (ID) mapping and downloading of multiple data streams in several different formats. This facilitates fast access to available structure, property, toxicity, and bioassay data for collections of chemicals (hundreds to thousands at a time). Advanced search capabilities are available to support, for example, non-targeted analysis and identification of chemicals using mass spectrometry. The contents of the chemistry database, presently containing ~ 760,000 substances, are available as public domain data for download. The chemistry content underpinning the Dashboard has been aggregated over the past 15 years by both manual and auto-curation techniques within EPA's DSSTox project. DSSTox chemical content is subject to strict quality controls to enforce consistency among chemical substance-structure identifiers, as well as list curation review to ensure accurate linkages of DSSTox substances to chemical lists and associated data. The Dashboard, publicly launched in April 2016, has expanded considerably in content and user traffic over the past year. It is continuously evolving with the growth of DSSTox into high-interest or data-rich domains of interest to EPA, such as chemicals on the Toxic Substances Control Act listing, while providing the user community with a flexible and dynamic web-based platform for integration, processing, visualization and delivery of data and resources. The Dashboard provides support for a broad array of research and regulatory programs across the worldwide community of toxicologists and environmental scientists.
尽管有大量在线数据库可提供化学数据访问，但为满足环境科学和计算毒理学领域的各种需求，对高质量、结构编目的开放数据的需求仍在不断增加。美国环境保护局（EPA）基于网络的综合毒理学化学仪表板正在通过一个化学信息学层整合各种相关领域数据来满足这些需求，该化学信息学层建立在一个与化学结构相关的编目物质数据库之上。这些数据包括物理化学、环境归趋与迁移、暴露、用途、体内毒性和体外生物测定数据，通过一个集成中心呈现，并链接到其他EPA数据和公共领域在线资源。批量搜索允许直接进行化学标识符（ID）映射，并以几种不同格式下载多个数据流。这便于快速获取化学品集合（一次数百到数千种）的可用结构、性质、毒性和生物测定数据。还提供高级搜索功能，以支持例如使用质谱法进行化学品的非靶向分析和鉴定。化学数据库的内容目前包含约760,000种物质，可作为公共领域数据下载。仪表板所依据的化学内容是EPA的DSSTox项目在过去15年中通过手动和自动编目技术汇总而成的。DSSTox化学内容受到严格的质量控制，以确保化学物质 - 结构标识符之间的一致性，同时进行列表编目审查，以确保DSSTox物质与化学列表及相关数据的准确链接。该仪表板于2016年4月公开发布，在过去一年中内容和用户流量都有了大幅扩展。随着DSSTox扩展到EPA感兴趣的高关注度或数据丰富的领域，如《有毒物质控制法》清单上的化学品，它也在不断发展，同时为用户群体提供一个灵活、动态的基于网络的平台，用于数据和资源的集成、处理、可视化和交付。该仪表板为全球毒理学家和环境科学家群体的广泛研究和监管计划提供支持。
