Science Inventory

VERIFICATION AND VALIDATION OF THE SPARC MODEL

Citation:

Hilal, S H. VERIFICATION AND VALIDATION OF THE SPARC MODEL. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/R-03/033 (NTIS PB2004-101168), 2003.

Impact/Purpose:

Elucidate and model the underlying processes (physical, chemical, enzymatic, biological, and geochemical) that describe the species-specific transformation and transport of organic contaminants and nutrients in environmental and biological systems. Develop and integrate chemical behavior parameterization models (e.g., SPARC), chemical-process models, and ecosystem-characterization models into reactive-transport models.

Description:

Mathematical models for predicting the transport and fate of pollutants in the environment require reactivity parameter values--that is, the physical and chemical constants that govern reactivity. Although empirical structure-activity relationships that allow estimation of some constants have been available for many years, such relationships generally hold only within very limited families of chemicals. On the other hand, we are developing computer programs that predict chemical reactivity strictly from molecular structure for virtually all organic compounds. Our computer system called SPARC (SPARC Performs Automated Reasoning in Chemistry) uses computational algorithms based on fundamental chemical structure theory to estimate a large array of physical/chemical parameters. This report focuses on the verification and validation of the SPARC Model.

URLs/Downloads:

VERIFICATION AND VALIDATION OF THE SPARC MODEL   (PDF,NA pp, 1100 KB,  about PDF)

Record Details:

Record Type: DOCUMENT (PUBLISHED REPORT/REPORT)
Product Published Date: 01/16/2003
Record Last Revised: 09/03/2015
OMB Category: Other
Record ID: 63414

Organization:

U.S. ENVIRONMENTAL PROTECTION AGENCY

OFFICE OF RESEARCH AND DEVELOPMENT

NATIONAL EXPOSURE RESEARCH LABORATORY

ECOSYSTEMS RESEARCH DIVISION