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Linking Molecular Structure to Functional Group and Chemical Literature Using a Chemical Reaction Database
Citation:
Barrett, William.M, S. Takkellapati, K. Tadele, T. Martin, AND M. Gonzalez. Linking Molecular Structure to Functional Group and Chemical Literature Using a Chemical Reaction Database. 2018 AIChE Annual Meeting, Pittsburg, PA, October 28 - November 02, 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:
The evaluation of potential alternatives for chemicals of concern requires understanding the implications of the chemical of concern during the manufacture, use, and disposal phases of its life cycle. Identifying potential reaction pathways and synthesis routes is an important component of assessing the manufacturing phase of a chemical. This presentation provides an overview of a tool that links a chemical’s structure and functional groups to information about the synthesis route and ultimately the manufacturing process for that chemical. The structure of the chemical of concern is entered into the application using either a SMILES string or a molecule MOL file. This information is indexed against functional groups listed in the chemical reaction database to determine the functional groups that are present in the molecule. Based on these functional groups present in the molecule, synthesis routes are identified using named chemical reactions. This information can then be correlated to input and output materials for the named reaction, along with reaction conditions, solvents, and catalysts. Additionally, the reaction database contains links to internet references and appropriate keywords for the reaction, further expanding its comprehensiveness. The chemical literature will provide further data on solvents, catalysts, reaction conditions and other reaction products that can then be used to compare various reaction pathways for the chemical of concern.