Record Display for the EPA National Library Catalog

RECORD NUMBER: 334 OF 343

OLS Field Name OLS Field Data
Main Title Verification and Validation of the Sparc Model.
Author Hilal, S. H. ; Karickhoff, S. W. ; Carreira, L. A. ;
CORP Author Environmental Protection Agency, Athens, GA. Ecosystems Research Div. ;Georgia Univ., Athens. Dept. of Chemistry.
Publisher Mar 2003
Year Published 2003
Report Number EPA/600/R-03-033; U;
Stock Number PB2004-101168
Additional Subjects Verification ; Validation ; Risk assessment ; Environmental health ; Computer models ; Organic compounds ; Molecular structure ; Predictions ; Calibration ; Environmental exposure ; Occupational exposure ; Physical properties ; Chemical reactivity ; Ionization potential ; Esters ; Hydrolysis ; Sparc computer program ; Zwitterions
Internet Access
Description Access URL
http://nepis.epa.gov/Exe/ZyPDF.cgi?Dockey=P1000ACY.PDF
Holdings
Library Call Number Additional Info Location Last
Modified
Checkout
Status
NTIS  PB2004-101168 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. NTIS 03/15/2004
Collation 46p
Abstract
SPARC (SPARC Performs Automated Reasoning in Chemistry) chemical reactivity models were validated on more than 5000 ionization pKas (in the gas phase and in many organic solvents including water as a function of temperature), 1200 carboxylic acid ester hydrolysis rate constants (as a function of solvent and temperature), 350 E(sub1/2) reduction potential (as a function of solvents, pH and temperature), and 250 gas phase electron affinities. Physical properties have been developed and validated using more than 8000 physical property data points on many properties such as vapor pressure (as a function of temperature), boiling point (as a function of pressure), solubility, activity coefficients, Henry's constant and K(sub ow) (as a function of solvent and temperature) , etc. However, the true validity of the SPARC property models is the ability of the SPARC basic models to be extended to calculate numerous chemical/physical properties (as a function of solvent, temperature, pressure, pH, etc.) without modification or extra parameterization to any of the SPARC basic models.