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Application of Chemical Informatics to Alternatives Assessment
Citation:
Barrett, W., S. Takkellapati, K. Tadele, T. Martin, AND M. Gonzalez. Application of Chemical Informatics to Alternatives Assessment. ACS Spring National Meeting & Expostition 2019, Orlando, Florida, March 31 - April 04, 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 evaluation of potential alternatives for chemicals of concern (CoC) requires an understanding of their potential human health and environmental impacts during the manufacture, use, recycle and disposal life stages. During the manufacturing phase, the processes used to produce a desired chemical are defined based on the sequence of chemical reactions and unit operations required to produce the molecule and separate it from other materials used or produced during its manufacture. This presentation introduces and demonstrates a tool that links a chemical’s structure to information about its synthesis route and the manufacturing process for that chemical. The structure of the chemical is entered using either a SMILES string or the molecule MOL file, and the molecule is searched to identify functional groups present. Based on those functional groups present, the respective named reactions that can be used in its synthesis routes are identified. This information can be used to identify input and output materials for each named reaction, along with reaction conditions, solvents, and catalysts that participate in the reaction. Additionally, the reaction database contains links to internet references and appropriate reaction-specific keywords, further increasing its comprehensiveness. The tool can be developed to facilitate the use of data from the chemical literature and other related software applications can be developed that evaluate the reaction. Potential evaluations that could be performed include identification of alternate reaction routes, solvents, catalysts, reaction conditions and prediction of other reaction products. The chemical manufacturing processing steps can be linked to a chemical process ontology to estimate releases and exposures occurring during the manufacturing phase of a chemical. These types of evaluations would enable a more thorough assessment of chemical alternatives.