EPA’s Cheminformatics and Open-FF’s graphic summary

Summary: The EPA Cheminformatics tools help us understand the hazard profile of individual chemicals as well as the degree of scientific understanding we have about the hazards of those chemicals. Open-FF uses these tools to collect a summary of the chemicals reported in FracFocus. We present that information in a graphic for a simple overview.

EPA’s Cheminformatics tool summarizes a trove of evidence about the hazards of individual chemicals. This evidence includes evaluations from authoritative sources¹, screening sources² and a “Toxicity Estimation Software Tool” (original methodology in Vegosen and Martin, 2020³). This hazard summary provides an evaluation of 20 separate categories of Human Health Effects, Ecotoxicity and Environmental Fate. The tool provides a spreadsheet-like presentation that includes links to the data used in the evaluation:

Open-FF collects those results and generates a graphic that is a map of the hazard evaluation of those 20 categories. The graphic’s map is a 5 by 4 grid:

Row	Col 1	Col 2	Col 3	Col 4	Col 5
Top	Human Health Oral	Human Health Inhalation	Human Health Dermal	Human Health Carcinogenicity	Human Health Genotoxicity Mutagenicity
Second	Human Health Endocrine Disruption	Human Health Reproductive	Human Health Developmental	Human Health Neurotoxicity: Repeat Exposure	Human Health Neurotoxicity: Single Exposure
Third	Human Health Systemic Toxicity: Repeat Exposure	Human Health Systemic Toxicity: Single Exposure	Human Health Skin Sensitization	Human Health Skin Irritation	Human Health Eye Irritation
Bottom	Ecotoxicity Acute Aquatic Toxicity	Ecotoxicity Chronic Aquatic Toxicity	Fate Persistence	Fate Bioaccumula-tion	Fate Exposure

The graphic we generate, which we call a “hazard fingerprint,” displays one of six icons for each of the 20 categories which correspond to the hazard level determined by the EPA tool:

Icon	Hazard level
	Very High
	High
	Moderate
	Low
	Inconclusive
	No Data

The example below is the fingerprint for the chemical Propylene oxide (75-56-9) and how it maps onto the categories: arrows show that Hazard levels for Genotoxicity Mutagenicity is VERY HIGH, Endocrine Disruption has No data available, and Chronic Aquatic Toxicity is MODERATE.

We use these graphics throughout the Open-FF project to present a summary of an in-depth survey on a material’s potential hazards. For example, see the Chemical Index.

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EPA’s disclaimer for the Hazard data

“The Hazard Comparison Dashboard is a prototype tool and a compilation of information sourced from many sites, databases and sources including U.S. Federal and state sources and international bodies that saves the user time by providing information in one location. The data are not reviewed by USEPA – the user must apply judgment in use of the information. The results do not indicate EPA’s position on the use or regulation of these chemicals.”

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Footnotes

1. Authoritative sources include: European Chemicals Agency (ECHA); EPA mid-Atlantic Region Human Health Risk-Based Concentrations; Germany Permanent Senate Commission for the Investigation of Health Hazards of Chemical Compounds in the Work Area; World Health Organization International Agency for Research on Cancer (IARC) Monographs on the Evaluation of Carcinogenic Risks to Humans; Integrated Risk Information System (IRIS);
   US National Institute for Occupational Safety and Health (NIOSH) list of potential occupational carcinogens; California Office of Environmental Health Hazard Assessment Proposition 65 List;
   EU European Chemicals Agency (ECHA) Registration, Evaluation, Authorization and Restriction of Chemicals (REACH) Candidate List of Substances of Very High Concern for Authorization;
   and the US Department of Health and Human Services National Toxicology Program Report on Carcinogens. ↩︎
2. Screening sources include: Safe Work Australia Hazardous Chemical Information System (HCIS); Canada CNESST Workplace Hazardous Materials Information System (WHMIS);
   Chemidplus; Environment and Climate Change Canada Domestic Substance List (DSL); Health Canada Priority Substances Lists (2006) (Carcinogenicity); Health Canada Priority Substances Lists (2006) (Reproductive Toxicity); National Institute of Technology and Evaluation (NITE) of Japan GHS Classification Results; Department of Occupational Safety and Health Ministry of Human Resources; Malaysia Industry Code of Practice on Chemicals Classification and Hazard Communication; New Zealand Environmental Protection Authority; Chemsec Substitute It Now (SIN) List; The Endocrine Disruption Exchange (TEDX) List of Potential Endocrine Disruptors; US EPA Toxicity Estimation Software Tool (T.E.S.T.); Experimental; US EPA Toxic Substances Control Act (TSCA) Work Plan for Chemical Assessments: 2014 Update; and the University of Maryland (UMD) List of Acute Toxins, Teratogens, Carcinogens, or Mutagens ↩︎
3. Vegosen, L., Martin, T.M. An automated framework for compiling and integrating chemical hazard data. Clean Techn Environ Policy 22, 441–458 (2020). https://doi.org/10.1007/s10098-019-01795-w ↩︎