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RECORD NUMBER: 125 OF 265

OLS Field Name OLS Field Data
Main Title Prediction of Chemical Reactivity Parameters and Physical Properties of Organic Compounds from Molecular Structure Using Sparc.
Author Hilal, S. H. ; Karickhoff, S. W. ; Carreira, L. A. ;
CORP Author Georgia Univ., Athens. Dept. of Chemistry.;Environmental Protection Agency, Athens, GA. Ecosystems Research Div.
Publisher Mar 2003
Year Published 2003
Report Number EPA/600/R-03/030;
Stock Number PB2004-101167
Additional Subjects Pollutants ; Computer models ; Organic compounds ; Molecular structure ; Predictions ; Risk assessment ; Calibration ; Environmental exposure ; Occupational exposure ; Physical properties ; Chemical reactivity ; Ionization potential ; Verification ; Validation ; Esters ; Hydrolysis ; Sparc computer program ; Zwitterions
Internet Access
Description Access URL
http://nepis.epa.gov/Exe/ZyPDF.cgi?Dockey=P1000A8K.PDF
Holdings
Library Call Number Additional Info Location Last
Modified
Checkout
Status
NTIS  PB2004-101167 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 160p
Abstract
The computer program SPARC (SPARC Performs Automated Reasoning in Chemistry) has been under development for several years to estimate physical properties and chemical reactivity parameters of organic compounds strictly from molecular structure. SPARC uses computational algorithms based on fundamental chemical structure theory to estimate a variety of reactivity parameters. Resonance models were developed and calibrated on more than 5000 light absorption spectra, whereas electrostatic interaction models were developed using more than 4500 ionization pKas in water. Solvation models (i.e., dispersion, induction, dipole-dipole, hydrogen bonding, etc.) have been developed using more than 8000 physical property data points on properties such as vapor pressure, boiling point, solubility, Henry's constant, GC retention times, Kow, etc. At the present time, SPARC predicts ionization pKa (in the gas phase and in many organic solvents including water as function of temperature), carboxylic acid ester hydrolysis rate constants (as function of solvent and temperature), E1/2 reduction potential (as function of solvents, pH and temperature), gas phase electron affinity and numerous physical properties for a broad range of molecular structures.