The CompTox Chemistry Dashboard: a community data resource for environmental chemistry

Abstract

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. Electronic supplementary materialThe online version of this article (10.1186/s13321-017-0247-6) contains supplementary material, which is available to authorized users.

Measured concentrations of consumer product chemicals in California house dust: Implications for sources, exposure, and toxicity potential

“…Four PAHs were or have been biomonitored in NHANES. In vitro toxicity screening testing data for endocrine‐disrupting potential or neurotoxic potential were not available for three PAHs, but other toxic endpoints are available from in vitro HTS assays …”

“…In vitro toxicity screening testing data for endocrine-disrupting potential or neurotoxic potential were not available for three PAHs, but other toxic endpoints are available from in vitro HTS assays. 49 TA B L E 2 Summary of biocides that were detected in our dust samples (n = 38) TA B L E 2 (Continued)…”

Property Estimation of Per‐ and Polyfluoroalkyl Substances: A Comparative Assessment of Estimation Methods

“…Whereas EPI Suite is a property estimation tool, the USEPA's CompTox Chemicals Dashboard (also referred to as the “Dashboard”) is a publicly available database that provides physicochemical property data from experimental sources and property estimation models. Thus the Dashboard provides estimated property data from a variety of experimental and theoretical sources, thereby making other estimation models easily accessible to the public (Williams et al 2017).…”

Qualitative Approach to Comparative Exposure in Alternatives Assessment

“…Alternative assessments such as those on printed circuit boards conducted by the USEPA (2015) Design for the Environment program follow these same standard approaches. High-throughput data (e.g., the USEPA's Chemistry Dashboard; Williams et al 2017) and models (e.g., Huang et al 2016) are becoming more and more available to predict physicochemical properties when measured data are missing. Although some parameters may be measured, this is not feasible for all, in which case estimation is used (e.g., the molecular weight for substances of unknown or variable composition [UVCBs]).…”

“…Although some parameters may be measured, this is not feasible for all, in which case estimation is used (e.g., the molecular weight for substances of unknown or variable composition [UVCBs]). High-throughput data (e.g., the USEPA's Chemistry Dashboard; Williams et al 2017) and models (e.g., Huang et al 2016) are becoming more and more available to predict physicochemical properties when measured data are missing.…”