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Supporting Chemical Alternative Assessment via Synthesis Information Based On Chemical Structure Using a Name Reaction Database
Citation:
Barrett, W., S. Takkellapati, K. Tadele, T. Martin, AND M. Gonzalez. Supporting Chemical Alternative Assessment via Synthesis Information Based On Chemical Structure Using a Name Reaction Database. 7th International Congress on Sustainability Science & Engineering, Cincinnati, Ohio, August 12 - 15, 2018.
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:
An alternatives assessment facilitates a comparison of potential alternatives to a chemical of concern. Alternatives assessment should include life-cycle considerations to account for releases and exposures that occur during the extraction, manufacturing, use, and disposal phases. In the manufacturing phase, processes used to produce a chemical are defined based on the sequence of chemical reactions and unit operations required to form the molecule and separate it from other materials used or produced during its manufacture. Determinations of which reactions are used to form a chemical are made based on the functional groups present in the final molecule. As a result, the releases and exposures from the manufacturing phase of a chemical’s life cycle can be evaluated based on the chemical reactions used to form the molecule. This presentation demonstrates the on-going development and application of a named reaction database to determine the reaction steps required to form a chemical of interest based on the chemical’s molecular structure. The reaction steps can then be used to propose the manufacturing process for the chemical, including types and sizes of chemical reactors and separation processes required, feedstock chemicals, by-products, solvents, catalysts, and energy inputs and outputs. Ultimately, the chemical manufacturing processing steps can be tied to a chemical process ontology to estimate releases and exposures occurring during the manufacturing phase of a chemical.