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Sustainable Chemistry Synthesis Expert Framework (SCSEF)
Citation:
Barrett, W., S. Takkellapati, M. Gonzalez, AND K. Tadele. Sustainable Chemistry Synthesis Expert Framework (SCSEF). U.S. Environmental Protection Agency, Washington, DC, EPA/600/C-19/155, 2019.
Impact/Purpose:
In support of its mission to protect human health and the environment, EPA evaluates the potential for environmental and human health impacts of chemical products and waste effluents. EPA's Office of Chemical Safety and Pollution Prevention (OCSPP) regulates the use, production, processing and importing of chemicals used in agriculture, industry and commerce. OCSPP is required to manage the potential risk to human health and the environment from chemicals that are new to commerce as well as prioritize the testing of existing chemicals according to their potential for significant exposures and hazard (e.g., endocrine disruption). For example, they are required to evaluate new chemicals submitted under PMNs (Premanufacture Notices) under TSCA (Toxic Substances Control Act). In support of EPA's efforts to promote a sustainable approach to chemical manufacturing processes, tools that can be used to identify alternate sustainable chemical synthesis routes can be used to facilitate alternatives assessment. Ultimately, this product will be developing into a module that can be incorporated into the web-based tool (2018 Product) developed to compare chemical alternatives in terms of their hazard profiles which include health effects, ecotoxicity, and physical properties.
Description:
The Sustainable Chemistry Synthesis Expert Framework allows users to qualitatively evaluate synthesis routes for a chemical to identify potential improvements in the sustainability of the chemical manufacturing process and reduce the number of materials needed for production. This information can then be used to develop initial on approaches for sustainable chemistry, sustainable molecular design guidance and rapid life cycle inventory generation. Sustainable chemistry aims to improve the design of chemicals to preserve their desired efficacy of function while reducing their potential for toxicity and detrimental impact to the environment. The goal of this task is to develop a Sustainable Chemistry Synthesis Expert Framework that captures the expertise gained by EPA's Green Chemistry and Engineering researchers over the past 20 years. Subsequently, green chemistry expertise from the open literature will be added. Initially, this framework is developed using a set of chemicals identified as alternatives to an identified chemical of concern (e.g., brominated flame retardants). Upon successful generation of the first version of the framework, additional groups of chemicals (families) will be added to expand the library and complexity of the framework. The purpose of this project is to develop a web service that can (1) identify chemical functional groups present in an identified molecule, (2) provide an overview of environmental impacts associated with the formation of these functional groups in the chemical manufacturing process, and (3) provide links to the chemical literature related to environmentally friendly alternate synthesis routes. The project has several objectives: * Create a Chemical Informatics Class Library that provides a model of atoms, chemical bonds, and molecules. Identify algorithms for finding rings of atoms in chemical molecules and identify functional groups based on atom types and connectivity. * Develop proper classes and methods within the Chemical Informatics Class Library to implement the above algorithms. * Create and maintain a database of chemical functional groups and reactions based on these functional groups. * Develop a Web Service layer to allow the EPA's Comptox Chemicals Dashboard to access the class library and database. * Develop a web-based application for maintaining the functional group and reaction database. * Provide links to other tabs (within TEST or the upcoming Alternatives Assessment Dashboard) for the literature-based synthesis routes and guidance on improvements to make them greener/more sustainable. * Provide links to external web-based portals to the chemistry literature to allow users to further research manufacturing options for the chemical of interest.
