(211a) Creation of a Chemical Synthesis Web Application Based upon a Chemical Reaction Ontology

Authors: 
Barrett, W. M., U.S. Environmental Protection Agency
Takkellapati, S., U.S. Environmental Protection Agency
Tadele, K., U.S. Environmental Protection Agency
Gonzalez, M. A., U.S. Environmental Protection Agency
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.