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DOI10.1186/s13321-017-0247-6
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
Williams, Antony J.1; Grulke, Christopher M.1; Edwards, Jeff1; McEachran, Andrew D.2; Mansouri, Kamel1,2,3; Baker, Nancy C.; Patlewicz, Grace1; Shah, Imran1; Wambaugh, John F.1; Judson, Richard S.1; Richard, Ann M.1
发表日期2017-11-28
ISSN1758-2946
卷号9
英文摘要

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 similar to 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.


英文关键词Environmental chemistry;Computational toxicology;Compound database;Data curation;Open data;Physicochemical properties;Environmental fate and transport data;Bioassay data;Toxicity data;Non-targeted analysis;Toxic Substances Control Act (TSCA);ToxCast;ToxRefDB;EDSP21
语种英语
WOS记录号WOS:000416608900001
来源期刊JOURNAL OF CHEMINFORMATICS
来源机构美国环保署
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/59335
作者单位1.US EPA, Natl Ctr Computat Toxicol, Off Res & Dev, Res Triangle Pk, NC 27711 USA;
2.Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA;
3.ScitoVation LLC, Res Triangle Pk, NC USA
推荐引用方式
GB/T 7714
Williams, Antony J.,Grulke, Christopher M.,Edwards, Jeff,et al. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry[J]. 美国环保署,2017,9.
APA Williams, Antony J..,Grulke, Christopher M..,Edwards, Jeff.,McEachran, Andrew D..,Mansouri, Kamel.,...&Richard, Ann M..(2017).The CompTox Chemistry Dashboard: a community data resource for environmental chemistry.JOURNAL OF CHEMINFORMATICS,9.
MLA Williams, Antony J.,et al."The CompTox Chemistry Dashboard: a community data resource for environmental chemistry".JOURNAL OF CHEMINFORMATICS 9(2017).
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