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Estimation of Environment-Related Properties of Chemicals for Design of Sustainable Processes: Development of Group-Contribution+ (GC+) Property Models and Uncertainty Analysis
Citation:
Hukkerikar, A. S., S. Kalakul, B. Sarup, D. M. Young, G. Sin, AND R. Gani. Estimation of Environment-Related Properties of Chemicals for Design of Sustainable Processes: Development of Group-Contribution+ (GC+) Property Models and Uncertainty Analysis. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 52(11):2823-2839, (2012).
Impact/Purpose:
This research increases the capabilities of the EPA's sustainability tools that have been developed and used to support CSS Theme 5.
Description:
The aim of this work is to develop group-contribution+ (GC+) method (combined group-contribution (GC) method and atom connectivity index (CI) method) based property models to provide reliable estimations of environment-related properties of organic chemicals together with uncertainties of estimated property values. For this purpose, a systematic methodology for property modeling and uncertainty analysis is used. The methodology includes a parameter estimation step to determine parameters of property models and an uncertainty analysis step to establish statistical information about the quality of parameter estimation, such as the parameter covariance, the standard errors in predicted properties, and the confidence intervals. For parameter estimation, large data-sets of experimentally measured property values of wide range of chemicals (hydrocarbons, oxygenated chemicals, nitrogenated chemicals, poly-functional chemicals, etc.) taken from the database of US Environmental Protection Agency (EPA) and from the database of USEtoxTM is used. For property modeling and uncertainty analysis, the Marrero and Gani GC method and atom connectivity index method have been considered. In total 22 environmentrelated properties, which include the fathead minnow 96-hr LC50, daphnia magna 48-hr LC50, oral rat LD50, aqueous solubility, bioconcentration factor, permissible exposure limit (OSHATWA), photochemical oxidation potential, global warming potential, ozone depletion potential, acidification potential, emission to urban air (carcinogenic and non-carcinogenic), emission to continental rural air (carcinogenic and non-carcinogenic), emission to continental fresh water (carcinogenic and non-carcinogenic), emission to continental sea water (carcinogenic and noncarcinogenic), emission to continental natural soil (carcinogenic and non-carcinogenic), emission to continental agricultural soil (carcinogenic and non-carcinogenic) have been modeled and analysed. The application of the develope
URLs/Downloads:
GC+_GANI.PDF (PDF, NA pp, 2506.597 KB, about PDF)Est Env-Relat Prop Chem Design Sustain Proc: Devel GC Prop Mod
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