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Data management solutions to support ENTACT and Non-targeted Analysis
Citation:
Grulke, Chris, H. Al-Ghoul, J. Sobus, E. Ulrich, A. McEachran, A. Williams, AND A. Richard. Data management solutions to support ENTACT and Non-targeted Analysis. Presented at EPA's Non-Targeted Analysis Collaborative Trial (ENTACT) Workshop, RTP, NC, August 13 - 15, 2018. https://doi.org/10.23645/epacomptox.7080845
Impact/Purpose:
Abstract for EPA's ENTACT workshop Aug 2018
Description:
For over 13 years, the US EPA’s National Center for Computational Toxicology (NCCT) has been collecting and organizing data relevant to evaluating the risk associated with chemical entities. These efforts have resulted in the development of databases covering hazard, toxicokinetic, physicochemical, environmental fate, and exposure data. These databases are publicly available via the EPA CompTox Dashboard (https://comptox.epa.gov/dashboard). NCCT has also generated new chemical safety data using high throughput (HT) approaches. For example, to develop a data resource for evaluating the effectiveness of New Approach Methodologies (NAMs) for estimating hazard, NCCT initiated the ToxCast screening program. The ToxCast program greatly expanded the availability of HT data and simultaneously created a curated chemical inventory (DSSTox). To support the field of non-targeted analysis (NTA), NCCT has worked to leverage the available ToxCast chemical library and our data infrastructure to design and provide mixtures necessary to interrogate the limitations of NTA in the ENTACT study. Here, we will cover the development of those ENTACT mixtures, how they are tracked in NCCT’s ChemTrack database, and how those samples interface to our central chemical data repository DSSTox yielding access to the wealth of information collected in our databases with selected data surfaced publicly via the dashboard. We will also share the current progress of our efforts to develop a data model for effectively capturing the results provided by the many ENTACT collaborators to support knowledge extraction and mining capabilities to facilitate non-targeted method optimization. This abstract does not reflect EPA policy.
URLs/Downloads:
DOI: Data management solutions to support ENTACT and Non-targeted Analysis
NCCT_DATABASES_ENTACT_20180815.PDF (PDF, NA pp, 3935.517 KB, about PDF)