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Creation of a Chemical Synthesis Web Application Based Upon a Chemical Reaction Ontology
Citation:
Barrett, William M., S. Takkellapati, K. Tadele, AND Michael A. Gonzalez. Creation of a Chemical Synthesis Web Application Based Upon a Chemical Reaction Ontology. American Institute of Chemical Engineers Annual Meeting, Orlando, Florida, November 10 - 15, 2019.
Impact/Purpose:
The Sustainable Chemistry Expert Framework is a tool that enables chemists to investigate potential synthetic routes for manufacturing chemicals by identifying functional groups in the target molecule and identifying name reactions that may be used in the synthesis of the desired chemical product. The reaction database itself is built upon concepts described in previous chemical reaction ontology work carried out by EPA scientists as part of research into emissions from chemical manufacturing facilities. Output from the framework can be used in NRMRL’s Alternative Assessment Dashboard to compare the terms of their hazard profiles which include health effects, ecotoxicity, and physical properties.
Description:
This presentation will demonstrate a web application that determines potential chemical lineages for the manufacture of a chemical from the functional groups present in the desired product molecule. The US EPA developed a chemical reaction lineage ontology that provides potential synthesis pathways for the synthesis of a desired compound from its parent compounds. The US EPA has also created a chemical name reaction database that determined reactions that can be used in the synthesis of a chemical based upon the functional groups present in the desired molecule. This work integrates the name reaction database with the lineage ontology to determine potential reactions that can be utilized as part of the synthesis of a desired chemical. The application can then be used to obtain information from the chemical literature about the reactions, such as reaction conditions, solvents, catalysts and by-products in the chemical lineage.