Science Inventory

Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling

Citation:

Wolfe, K., N. Pope, R. Parmar, M. Galvin, C. Stevens, E. Weber, J. Flaishans, AND Tom Purucker. Chemical Transformation System: Cloud Based Cheminformatic Services to Support Integrated Environmental Modeling. 8th International Congress on Environmental Modelling and Software, Toulouse, FRANCE, July 10 - 14, 2016.

Impact/Purpose:

Presented at the 8th International Congress on Environmental Modelling and Software meeting.

Description:

Integrated Environmental Modeling (IEM) systems that account for the fate/transport of organics frequently require physicochemical properties as well as transformation products. A myriad of chemical property databases exist but these can be difficult to access and often do not contain the proprietary chemicals that environmental regulators must consider. We are building the Chemical Transformation System (CTS) to facilitate model parameterization and analysis. CTS integrates a number of physicochemical property calculators into the system including EPI Suite, SPARC, TEST and ChemAxon. The calculators are heterogeneous in their scientific methodologies, technology implementations and deployment stacks. CTS also includes a chemical transformation processing engine that has been loaded with reaction libraries for human biotransformation, abiotic reduction and abiotic hydrolysis. CTS implements a common interface for the disparate calculators accepting molecular identifiers (SMILES, IUPAC, CAS#, user-drawn molecule) before submission for processing. To make the system as accessible as possible and provide a consistent programmatic interface, we wrapped the calculators in a standardized RESTful Application Programming Interface (API). By providing a RESTful API , CTS is able to service a much broader spectrum of clients without constraints to interoperability such as operating system or programming language. CTS is hosted in a shared cloud environment, the Quantitative Environmental Domain (QED), along with other scientific web applications allowing for reuse of middleware components such as re lational and NoSQL databases, a geoserver, a queuing/messaging server and front end MVC framework.

URLs/Downloads:

http://www.iemss.org/sites/iemss2016/   Exit

Record Details:

Record Type: DOCUMENT (PRESENTATION/SLIDE)
Product Published Date: 07/14/2016
Record Last Revised: 08/01/2016
OMB Category: Other
Record ID: 322577

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL EXPOSURE RESEARCH LABORATORY

COMPUTATIONAL EXPOSURE DIVISION