Importance & Sources of Measured Data
Important: Use Measured Data If Available
Adequate test data are always preferred over predicted or estimated data. Before using any screening- level model, a thorough search for test data should be conducted. When test data on a specific chemical are not available, test data on close analogs are preferred. If no test data can be located, predicted data may be generated with methods like the Sustainable Futures screening-level models and methods.
Sustainable Futures screening-level models have an inherent degree of uncertainty and are designed with conservative default values in order to be protective of human health and the environment. Screening-level models, or methods, are appropriate for conducting an initial screen to "triage" or "bin" groups of chemicals into subsets that either need further review because they may have potential concern or belong to chemical classes that are known to be of low concern.
Sustainable Futures chemical risk screening models and methods are the same tools developed and used by EPA to screen new chemical notices (chemicals that frequently lack experimental data) under the Toxic Substances Control Act (TSCA). It is important to realize that while these are the same methods used by EPA when screening new chemical notices, EPA staff scientists have access to other information sources that can not be made public. These sources include data submitted with other new chemical notices and the professional judgment of EPA's experts.
Sources of Measured Data
The following are a sampling of measured data sources suggested by EPA scientists. These sources are not necessarily the best or only sources of data available. Site visitors are strongly encouraged to conduct their own data searches and not rely only on these data sources.
Sources for types of data listed here include:
- Physical/Chemical and Fate Property Data
- Chemical Health Hazard Data
- Chemical Environmental Hazard Data
- Environmental Release Data
- Exposure Parameters Data
- Population Data
Physical/Chemical and Fate Property Data
STN International Beilstein provides access for a fee to the Beilstein database which has measured data on about 8 million heterocyclic, acyclic and isocyclic compounds.
ChemBioFinder.com allows online searching by CAS RN or chemical name and includes reference databases such as The Merck Index, Chemical, Reaction, and Safety databases. Users are asked to register, however online searching is free.
CRC Handbook of Chemistry and Physics, ISBN: 0849304865. CRC Handbook of Chemistry and Physics on CD ROM, Published 06/23/2005, ISBN: 0849332044.
EFDB (Environmental Fate Data Base) is comprised of several interrelated databases, DATALOG, CHEMFATE, BIOLOG, BIODEG and BIODEG SUMMARY. These databases share a CAS RN file containing over 20,000 chemicals with preferred name and formula, and a bibliographic file containing full references on over 36,000 articles cited.
The Gmelin database covers more than 2.5 million inorganic and organometallic compounds (including coordination compounds, alloys, glasses, ceramics, polymers and minerals), with more than 800 property fields defined. Substance records contain the critically reviewed and evaluated data from the GMELIN Handbook of Inorganic and Organometallic Chemistry. Fee- or License-based access.
Handbook of Environmental Fate and Exposure Data for Organic Chemicals, Five Volumes. P.H. Howard (editor). CRC-Press.
Vol I. 1989 ISBN: 0873711513
Vol II. 1990 ISBN: 0873712048
Vol III. 1991 ISBN: 0873713281
Vol IV. 1993 ISBN: 087371413X
Vol V. 1997 ISBN: 087371976X
Handbook of Physical Properties of Organic Chemicals. PHYSPROP. Howard, P.H.; Meylan, W.M. 1997. CRC/Lewis Publishers, Boca Raton, FL. ISBN: 1566702275, PHYSPROP is available as a database on the Syracuse Research Corporation (SRC) website.
Handbook of Property Estimation Methods for Chemicals. 2000. Editors: Boethling, R.S. and MacKay, D. Environmental Health Sciences. Lewis Publishers. Washington, D.C. ISBN: 1566704561.
Handbook of Chemical Property Estimation Methods: Environmental Behavior of Organic Compounds, 1990. Lyman W. J.; Reehl, W. F.; and Rosenblatt, D. H. American Chemical Society; ISBN: 0841217610. Methods for estimating density, vapor pressure, water solubility, and other chemical properties relevant to environmental fate.
Handbook of Environmental Data on Organic Chemicals, 4th Edition, Two-Volume Set. 2001. Wiley-Interscience. K. Verschueren (editor). This is an extensive text compiling information on organic products. The data given include physical properties; e.g., formula, physical appearance, molecular weight, melting point, boiling point, vapor pressure, and solubility. Hardcover ISBN: 0471374903. CD ISBN: 0471374881.
Handbook of Environmental Degradation Rates. Howard, P.H.; Boethling, R.S.; Jarvis, W.F.; and Meylan, W. 1991. New York: Lewis Publishers, Inc. ISBN: 0873713583.
Hawley's Condensed Chemical Dictionary, 14th Edition, 2001. R. J. Lewis. CD also available. A compendium of technical data and descriptive information covering many thousands of chemicals, including their industrial uses, and trademark names. ISBN: 0471387355
Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, Five Volumes: Vol. I, Monoaromatic Hydrocarbons, Chlorobenzenes and PCBs. 1991. pp. 1-697; Vol. II, Polynuclear Aromatic Hydrocarbons, Polychlorinated Dioxins and Dibenzofurans. 1992. pp. 1-597; Vol III, Volatile Organic Chemicals. 1993. pp. 1-916; Vol IV, Oxygen, Nitrogen and Sulfur Containing Compounds.1995. pp. 1-962; Vol V, Pesticides. 1997. pp. 1-812. Mackay D., Shiu WY, Ma KC. Lewis Publishers/CRC Press, Inc., Boca Raton, Florida 33431. 2000 CD-ROM Edition. ISBN: 0873715837
Kirk-Othmer Encyclopedia of Chemical Technology, 4th Edition. 2003. M. Grayson (editor). John Wiley & Sons Inc. ISBN: 0471646865.
Lange's Handbook of Chemistry. 15th Edition. McGraw-Hill, 1999. J.A. Dean, (editor). Known as Lange's Handbook, this reference covers the entire field of chemistry. ISBN: 0070163847. Electronic ISBN: 1-59124-113-8.
Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals, 14th Edition (2006). M.J. O'Neil (editor), et al. Publisher: Merck & Co. This is a one-volume encyclopedia of chemicals, drugs and biologicals that contains basic property data such as molecular weight, physical and toxicity data, chemical structures, and commercial uses. ISBN: 091191000X
Merck Index 13th CD-ROM Edition. This stand-alone edition contains all the information in The Merck Index 13th Edition. Merck Index Subscription and CD-ROM Purchasing Information .
Chemical Health Hazard Data
Agency for Toxic Substances and Disease Registry (ATSDR) Toxicological Profile Information Sheet contains toxicological profiles of hazardous chemicals most often found at facilities on CERCLA's National Priority List.
CAS (Chemical Abstracts Service) , a division of the American Chemical Society, provides fee-based online access to databases of chemical information. This can be searched through CAS's Science and Technology Network (STN) that searches numerous databases of chemical information.
CCRIS (Chemical Carcinogenesis Research Information System) contains carcinogenicity, mutagenicity, tumor promotion, and tumor inhibition data provided by the National Cancer Institute (NCI). Available through TOXNET.
ChemBioFinder.com online searching by CAS RN or chemical name includes reference databases including The Merck Index, Chemical, Reaction, and Safety databases. Users are asked to register, however online searching is free.
Chemical Categories Document, developed under the New Chemicals Program within EPA's Office of Prevention, Pesticides, and Toxic Substances (OPPT), includes summaries of chemical categories developed to facilitate the review process of new chemicals (Premanufacture Notices) under TSCA Section 5. It is not intended to be a comprehensive list of all chemical substances. EPA's PBT Profiler screening model also searches the structure of the chemical entered and identifies structures present in the chemical that are described in the Chemical Categories Document and present human health concerns.
ChemIDplus Advanced allows for viewing and searching the NLM databases by numerous chemical synonyms, structures, regulatory list information, and contains links to other databases containing information about the chemicals. Searches can be conducted by name, CAS, or by structure and substructure. Of the 350,000 records, about one-third has identified structures in the record. Using the (sub)structure searching, non-cancer health effects for structural analogues to the chemical(s) of concern can be identified.
DART/ETIC (Developmental and Reproductive Toxicology and Environmental Teratology Information Center) contains current and older literature on developmental and reproductive toxicology. Available through TOXNET.
Distributed Structure-Searchable Toxicity (DSSTox) Database Network is a project of EPA's Computational Toxicology Program that provides downloadable, structure-searchable, standardized chemical structure files associated with toxicity data. DSSTox allows users to share data in a consistent format. Download DSSTox.
HSDB (Hazardous Substance Data Bank) is an on-line database containing scientifically peer-reviewed data on chemical properties and fate, human, animal and environmental toxicity, environmental fate, regulations, and treatments. Also available through CCINFOweb at http://ccinfoweb.ccohs.ca/ Both are fee- or subscription-based services.
IRIS (Integrated Risk Information System) contains data used by the U.S. EPA in support of human health risk assessment, focusing on hazard identification and dose-response assessment. Also available through TOXNET - IRIS.
IUCLID (International Uniform Chemical Information Database) is the basic tool for data collection and evaluation within the EU-Risk Assessment Programme. IUCLID contains CAS RN, physical / chemical data, toxicology, environmental toxicity and fate information on HPV Chemicals. For more information visit Existing Chemicals work area for the European Chemicals Bureau (ECB) and scroll to the "The Existing Substances Regulation" section.
MEDLINE is a database of over 11 million article references published in more than 4300 biomedical journals and magazines, and can be searched for free using NLM's PubMed® search system.
MEDLINEplus contains pages of selected links to web resources with health information, including dictionaries, directories, organizations, news sources and 400 health topics.
NLM Databases & Electronic Resources. The National Library of Medicine website has many searchable databases containing health effects.
National Institute of Occupational Safety and Health (NIOSH) presents health hazard evaluations and industry-wide studies. It contains literature reviews of occupational exposure data, health effects data, and animal studies. Rationale are presented for the derivation of NIOSH exposure levels.
NLM® Gateway is another source on the NLM's website which allows users to search NLM databases using multiple retrieval systems.
Patty's Toxicology. 5th Edition, 8 Volume + Index Set, 2000. Editors: Bingham E, B Cohrssen, C.H. Powell. Wiley-Interscience. CD version available. Contains toxicology and properties of selected industrial chemicals and classes of chemicals.
TSCATS (Toxic Substances Control Act Test Submissions) provide data submitted by industry to EPA under several provisions of the Toxic Substances Control Act, TSCATS database indexes these submissions, which include unpublished health and safety studies, chemical test data, and substantial risk data submitted to EPA under TSCA sections 4, 8(d), 8(e), and FYI. The actual studies can be purchased from the National Technical Information Service (NTIS) for a fee and CIS (Chemical Information System). Available on the Internet in SRC's TSCATS Database. TSCATS can be viewed on microfiche in the OPPT Non-Confidential Information Center (the public Docket). Contact information: Email email@example.com Phone: (202) 566-0280 Fax: (202) 566-9744.
Chemical Environmental Hazard Data
AQUIRE (Aquatic Information Retrieval) contains data extracted from published literature worldwide and from independently compiled data files; includes data on acute and chronic toxicity, bioaccumulation, and sublethal effects data from tests performed on freshwater and saltwater species. The database has been folded into the ECOTOX database.
CCRIS (Chemical Carcinogenesis Research Information System) contains data derived from carcinogenicity, mutagenicity, tumor promotion, and tumor inhibition studies; contains over 8,000 chemical records and is sponsored by the National Cancer Institute. The database is available through TOXNET.
DART (Development and Reproductive Toxicology) is a bibliographic database covering literature on teratology and other aspects of developmental toxicology. It is managed by NLM and funded by EPA, the National Institute of Environmental Health Sciences (NIEHS), and the National Center for Toxicological Research of the Food and Drug Administration. The database is available through TOXNET.
IRIS (Integrated Risk Information System) Prepared and maintained by EPA, IRIS is an electronic database containing health risk and EPA regulatory information on specific chemicals. IRIS was developed by EPA staff in response to a growing demand for consistent risk information on chemicals substances for use in decision-making and regulatory activities. The information in IRIS is intended for EPA staff with training in toxicology and the health sciences but is also accessible to state and local environmental health agencies. Also available through TOXNET - IRIS.
National Institute of Occupational Safety and Health (NIOSH) was established by the Occupational Safety and Health Act of 1970; is part of the Centers for Disease Control and Prevention (CDC); is the only federal Institute responsible for conducting research and making recommendations for the prevention of work-related illnesses and injuries. NIOSHTIC and RTECS are both produced by NIOSH.
NLM (National Library of Medicine) is one of the national libraries of the United States. Located on the campus of the National Institutes of Health, it provides a number of services and resources for use by the American public.
NTP (National Toxicology Program) conducts toxicity/carcinogenesis studies on agents suspected of posing hazards to human health; data on more than 800 chemical studies are on file. NTP information is routinely provided to industry and the public upon request.
PHYTOTOX - Contains data from the open literature on the effects of the application of one concentration of a single organic chemical on a particular terrestrial vascular plant species. It has been folded into the ECOTOX database.
RTECS® (Registry of Toxic Effects of Chemical Substances) - Contains over 100,000 records covering 1971 to present, quarterly updates, maintained by NIOSH; is a comprehensive database of toxic effects and general toxicology reviews, data on skin and/or eye irritation, mutation, reproductive consequences, and tumorigenicity are provided. Toxic effects are linked to literature citation from both published and unpublished government reports (including unpublished test data from TSCATS, the EPA TSCA test submissions database), and published articles from the scientific literature. RTECS database is available from a number of vendors, and information about RTECS is available.
TOXLINE is the National Library of Medicine's extensive collection of online bibliographic information covering the biochemical, pharmacological, physiological, and toxicological effects of drugs and other chemicals. TOXLINE and its backfile TOXLINE65 together contain more than 2.5 million bibliographic citations, almost all with abstracts and/or indexing terms and CAS Registry Numbers. The information in TOXLINE is taken from secondary sources which formulate the subfiles listed below. Citations with publication year 1980 and older are located in the backfiles. Available through TOXNET.
TOXNET (TOXicology Data NETwork) is a computerized system of files oriented to toxicology and related areas. It is managed by the National Library of Medicine's (NLM) Toxicology and Environmental Health Information Program (TEHIP) and runs on Sun servers in a UNIX-based environment. http://toxnet.nlm.nih.gov TOXNET web interface also allows users to search for toxicology data in the following toxicology data files: Hazardous Substances Data Bank, Chemical Carcinogenesis Research Information System, Integrated Risk Information System, and GENE-TOX, as well as EPA's Toxics Release Inventory (TRI).
TSCATS (Toxic Substances Control Act Test Submissions) provide data submitted by industry to EPA under several provisions of the Toxic Substances Control Act, TSCATS database indexes these submissions, which include unpublished health and safety studies, chemical test data, and substantial risk data submitted to EPA under TSCA sections 4, 8(d), 8(e), and FYI. The actual studies can be purchased from the National Technical Information Service (NTIS) for a fee and CIS (Chemical Information System). Available on the Internet in SRC's TSCATS Database. TSCATS can be viewed on microfiche in the OPPT Non-Confidential Information Center (the public Docket), Contact information: Email firstname.lastname@example.org Fax (202) 566-9744.
Environmental Release Data
EPA's AQS (Air Quality System) is available on the web exclusively for the use of Federal, State, Territorial, and Tribal environmental agency employees working in their official capacities. AQS contains measurements of criteria air pollutant concentrations in the 50 United States, plus the District of Columbia, Puerto Rico, and the Virgin Islands.
Kirk-Othmer Encyclopedia of Chemical Technology, 27 Volume Set, 5th Edition, 2007. Editor-in-chief, Arza Seidel. John Wiley & Sons; ISBN: 978-0-471-48496-7. This comprehensive source of chemical synthesis processes is available through a subscription-based service.
Office of Water Effluent Limitations Guidelines and Standards (for selected industries).
PCS (The Permit Compliance System) is an information management system maintained by the U.S. EPA's Office of Wastewater Enforcement and Compliance (OWEC), to track the permit, compliance, and enforcement status of facilities regulated by the National Pollutant Discharge Elimination System (NPDES). PCS tracks information about wastewater treatment, industrial, and Federal facilities discharging into navigable waters.
TRI (Toxic Chemical Release Inventory) contains information on the annual estimated releases of toxic chemicals to the environment. It is mandated by the Emergency Planning and Community Right-to-Know Act and is based on data submitted to the Environmental Protection Agency (EPA) from industrial facilities throughout the U.S.A. Data include names and addresses of the facilities, and the amounts of certain toxic chemicals they release to the air, water, or land, or transfer to waste sites. Information is included on over 600 chemicals and chemical categories. Separate TRI files are available for each year beginning with 1987. Since 1991, pollution prevention data are also reported by each facility for each chemical. Other TRI information is also available.
Exposure Parameters Data
Exposure Factors Handbook (Final Report). 1997 EPA/600/P-95/002F a-c. Presents a summary of available data on human behaviors and characteristics which affect exposure to environmental contaminants and presents recommended values to use for these factors. It provides factor data on ingestion rates of foods, water, breast milk, and soil; factors for inhalation and dermal exposure; data for body weight, lifetime, activity factors; data for use of consumer products; and data for exposures that occur in residences. Available in PDF.
Exposure Factors Handbook (External Review Draft). Released October 2009 U.S. Environmental Protection Agency, Washington, DC, EPA/600/R-09/052A, 2009.
Child-Specific Exposure Factors Handbook (Final Report) 2008. U.S. Environmental Protection Agency, Office of Research and Development, National Center for Environmental Assessment, Washington Office, Washington, DC, EPA/600/R-06/096F. Available in PDF at http://cfpub.epa.gov/ncea/cfm/recordisplay.cfm?deid=199243
Census of Population Reports is available from the U.S. Bureau of the Census on CD and on the Internet. Populations are characterized geographically by social and economic characteristics, and by housing characteristics.