| 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 |
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB2004-101168 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| 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. |
| Supplementary Notes |
Prepared in cooperation with Georgia Univ., Athens. Dept. of Chemistry. |
| Availability Notes |
Product reproduced from digital image. Order this product from NTIS by: phone at 1-800-553-NTIS (U.S. customers); (703)605-6000 (other countries); fax at (703)605-6900; and email at orders@ntis.gov. NTIS is located at 5285 Port Royal Road, Springfield, VA, 22161, USA. |
| Category Codes |
68G; 99D |
| NTIS Prices |
PC A04/MF A01 |
| Document Type |
NT |
| Cataloging Source |
NTIS/MT |
| Control Number |
001400290 |
| Origin |
NTIS |
| Type |
CAT |
