The CompTox Chemicals Dashboard is a freely accessible online database created and maintained by the
U.S. Environmental Protection Agency
The Environmental Protection Agency (EPA) is an independent executive agency of the United States federal government tasked with environmental protection matters. President Richard Nixon proposed the establishment of EPA on July 9, 1970; it be ...
(EPA). The database provides access to multiple types of data including
physicochemical properties
Physical chemistry is the study of macroscopic and microscopic phenomena in chemical systems in terms of the principles, practices, and concepts of physics such as motion, energy, force, time, thermodynamics, quantum chemistry, statistical mecha ...
, environmental fate and transport, exposure, usage, ''
in vivo
Studies that are ''in vivo'' (Latin for "within the living"; often not italicized in English) are those in which the effects of various biological entities are tested on whole, living organisms or cells, usually animals, including humans, and ...
'' toxicity, and ''
in vitro
''In vitro'' (meaning in glass, or ''in the glass'') studies are performed with microorganisms, cells, or biological molecules outside their normal biological context. Colloquially called "test-tube experiments", these studies in biology an ...
'' bioassay. EPA and other scientists use the data and models contained within the dashboard to help identify chemicals that require further testing and reduce the use of animals in chemical testing. The Dashboard is also used to provide public access to information from EPA Action Plans, e.g. around
perfluorinated alkylated substances
Per- and polyfluoroalkyl substances (PFASs) are synthetic organofluorine chemical compounds that have multiple fluorine atoms attached to an alkyl chain. An early definition, from 2011, required that they contain at least one perfluoroalkyl ...
.
Originally titled the Chemistry Dashboard, the first version was released in 2016. The latest release of the database (version 3.0.5) contains manually curated data for over 875,000 chemicals and incorporates the latest data generated from the EPA's Toxicity Forecaster (ToxCast) high-throughput screening program.
The Chemicals Dashboard incorporates data from several previous EPA databases into one package including the ToxCast Dashboard, the Endocrine Disruption Screening Program (EDSP) Dashboard and the Chemical and Products Database (CPDat).
Scope and Access
The CompTox Chemicals Dashboard database contains high quality chemical structures and information that have been extensively curated and quality checked, which can be used as a resource for analytical scientists involved in structure identification.
![ToxCast bioactivity data view for Bisphenol A](https://upload.wikimedia.org/wikipedia/commons/c/ca/ToxCast_bioactivity_data_view_for_Bisphenol_A.png)
Chemical hazard data in the dashboard comes from both traditional laboratory animal studies and
high-throughput screening
High-throughput screening (HTS) is a method for scientific experimentation especially used in drug discovery and relevant to the fields of biology, materials science and chemistry. Using robotics, data processing/control software, liquid handlin ...
. Biological data from high-throughput screening is generated by EPA's ToxCast program,
the ToxCast data in the database provides information about the assays used and their response potency and efficacy. These data can be found in the bioactivity tab.
The Chemicals Dashboard can be accessed via a web interface or sets of data within it can be downloaded for use offline. The Lists tab can be used to browse and download groups of related chemicals based on their relevance to a specific research topic (such a
additives in cigaretteso
chemicals demonstrating effects on neurodevelopmental effects or the specific assay endpoints they are covered by.
Within the online dashboard searches can be performed by product/use categories, assay/gene, systematic name, synonym,
CAS number
A CAS Registry Number (also referred to as CAS RN or informally CAS Number) is a unique identification number assigned by the Chemical Abstracts Service (CAS), US to every chemical substance described in the open scientific literature. It inclu ...
, DSSTox Substance ID or
InChiKey. Under the Advanced Search tab chemicals can be searched based on their mass or
molecular formula
In chemistry, a chemical formula is a way of presenting information about the chemical proportions of atoms that constitute a particular chemical compound or molecule, using chemical element symbols, numbers, and sometimes also other symbols, ...
. Searches can also be performed for groups of chemicals based on Chemical Name CASRN, InChIKey, DSSTox Substance ID, DSSTox Compound ID, InChIKey Skeleton, MS-Ready Formula, Exact Formula, or Monoisotopic Mass using the batch search function.
Other Functions
![Abstract Sifter module](https://upload.wikimedia.org/wikipedia/commons/d/d8/Abstract_Sifter_module.png)
An automated read-across tool called Generalized Read-Across (GenRA) is integrated into The Chemicals Dashboard. GenRA is designed to keep the expert consideration inherent in the read-across method, but automate the chemical selection process to help predict toxicity.
The Dashboard also has the capability to search existing scientific literature sources such as
PubMed
PubMed is a free search engine accessing primarily the MEDLINE database of references and abstracts on life sciences and biomedical topics. The United States National Library of Medicine (NLM) at the National Institutes of Health maintain the ...
, via a web-based version of the "Abstract Sifter",
Google Scholar
Google Scholar is a freely accessible web search engine that indexes the full text or metadata of scholarly literature across an array of publishing formats and disciplines. Released in beta in November 2004, the Google Scholar index includes p ...
and reports from EPA's Provisional Peer Reviewed Toxicity Values
PPRTV and the EPA Integrated Risk Information System
IRIS.
Real-time
QSAR prediction for multiple physicochemical property and toxicity endpoints is available through th
predictions tab
Supporting mass spectrometry
![MS-Ready relationships](https://upload.wikimedia.org/wikipedia/commons/7/71/MS-Ready_relationships.png)
The dashboard provides support for
Mass spectrometry
Mass spectrometry (MS) is an analytical technique that is used to measure the mass-to-charge ratio of ions. The results are presented as a ''mass spectrum'', a plot of intensity as a function of the mass-to-charge ratio. Mass spectrometry is use ...
providing searches against the chemical data contained in the database based on mass and
molecular formula
In chemistry, a chemical formula is a way of presenting information about the chemical proportions of atoms that constitute a particular chemical compound or molecule, using chemical element symbols, numbers, and sometimes also other symbols, ...
. The dashboard has been applied to non-targeted analysis searching for "
known unknowns". Both
targeted mass spectrometry
Targeted mass spectrometry is a mass spectrometry technique that uses multiple stages of tandem mass spectrometry
Tandem mass spectrometry, also known as MS/MS or MS2, is a technique in instrumental analysis where two or more mass analyzers ar ...
and non-targeted mass spectrometry are supported. The searches utilize a search based on "MS-Ready" forms of chemical compounds. Individual chemical substabces are collapsed into a form that would be detected by mass spectrometry such that salts are desalted and neutralized and multi-component chemicals are separated into their individual components.
See also
*
ChEMBL
ChEMBL or ChEMBLdb is a manually curated chemical database of bioactive molecules with drug-like properties.
It is maintained by the European Bioinformatics Institute (EBI), of the European Molecular Biology Laboratory (EMBL), based at the Wellc ...
*
PubChem
PubChem is a database of chemical molecules and their activities against biological assays. The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine, which is part of ...
*
Chemical database
A chemical database is a database specifically designed to store chemical information. This information is about chemical and crystal structures, spectra, reactions and syntheses, and thermophysical data.
Types of chemical databases
Bioactivit ...
*
Environmental science
Environmental science is an interdisciplinary academic field that integrates physics, biology, and geography (including ecology, chemistry, plant science, zoology, mineralogy, oceanography, limnology, soil science, geology and physical geograp ...
*
Environmental informatics Environmental informatics is the science of information applied to environmental science. As such, it provides the information processing and communication infrastructure to the interdisciplinary field of environmental sciences aiming at data, inf ...
References
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Chemical databases
Biological databases
Environmental science
Environmental chemistry
United States Environmental Protection Agency