Chemicals

Sustainable Futures: Models and Methods for New Chemical Development

The Sustainable Futures program exemplifies the EPA’s desire to slow the creation of new hazardous chemicals in favor of developing new chemicals that accomplish the intended purpose with little or no risk to human health or the environment. As reviewed yesterday, Sustainable Futures requires training in the methods and models developed and used by the EPA in the New Chemicals Program to assess the hazards and risk associated with them. In other words, Sustainable Futures partners are able to use EPA’s tools and data long before the EPA does, and in so doing can maximize their research and development while minimizing chemical hazards and risks.

One of the fundamental aspects of Sustainable Futures is its emphasis on using “measured data” (e.g., test data from properly conducted studies) before using predicted or estimated data gained from using screening-level models. When a thorough data search reveals no test data for a specific chemical, the second choice is test data on close analogs. According to EPA, this is necessary because although the models used by Sustainable Futures are the same as those used by EPA to screen new chemicals under the Toxic Substances Control Act (TSCA), agency scientists also have access to proprietary information unavailable to the public, such as data contained in premanufacture notices (PMNs) and the professional judgment of the scientists themselves. The EPA recommends the following categories of data sources be reviewed as appropriate:

  • Physical/Chemical and Fate Property Data
  • Chemical Health Hazard Data
  • Chemical Environment Hazard Data
  • Environment Release Data
  • Exposure Parameters Data
  • Population Data

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When an exhaustive data search comes up empty, however, Sustainable Futures partners can move on to modeling using any of the several options created by EPA alone or in partnership with industry members, trade groups and environmental advocates. Following is a description of the modeling tools available from the EPA:

Persistence, Bioaccumulation and Toxicity (PBT) Profiler is a voluntary screening tool for identifying pollution prevention opportunities for chemicals that do not already have test data. PBT Profiler predicts a chemical’s potential to persist in the environment, bioaccumulate in animals and have toxic properties of concern to human health and the environment. PBT Profiler should be used only for organic chemicals with no test data (inorganic chemicals will not provide reliable results).

Analog Identification Methodology (AIM) was developed specifically for Sustainable Futures to help participants facilitate analog analysis by identifying close structural analogs with measured data and provides sources of that data for further investigation.

Estimation Program Interface (EPI) Suite™ is a Windows-based tool combining physical/chemical property (e.g., melting point, water solubility, etc) and environmental fate properties using diverse estimation programs.


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Ecological Structure Activity Relationships (ECOSAR) is a predictive program for use estimating acute and chronic aquatic toxicity of untested chemicals based on their structural similarity to chemicals for which test data is available. ECOSAR can be used alone but is also incorporated within the EPI Suite™, however, EPA notes that only the stand-alone program has been updated to Version 1.11.

Oncologic™ is designed to predict the cancer-causing potential of new chemicals. This program was updated to Version 8.0 in September 2013 and uses structure activity relationship (SAR) analysis and other predictive methods to assess cancer potential.

Chemical Assessment Clustering Engine (ChemACE) provides a means to very quickly review and prioritize large inventories of structurally diverse chemicals and to highlight analogous clusters for potential read across.

E-Fast estimates chemical releases and subsequent human dose rates from these releases.

ChemSTEER estimates chemical releases and subsequent worker exposure levels relating to manufacturing, processing and/or use in commercial or industrial workplaces.

Non-Cancer Screening Protocol helps screen untested chemicals for non-cancer health impacts.

Each of these tools is free and available on the EPA web site at http://www.epa.gov/oppt/sf/tools/methods.htm.

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