Document Detail

Estimation of Environment-Related Properties of Chemicals for Design of Sustainable Processes: Development of Group-Contribution+ (GC+) Property Models and Uncertainty Analysis.
MedLine Citation:
PMID:  23039255     Owner:  NLM     Status:  Publisher    
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 environment-related properties, which include the fathead minnow 96-hr LC50, daphnia magna 48-hr LC50, oral rat LD50, aqueous solubility, bioconcentration factor, permissible exposure limit (OSHA-TWA), 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 non-carcinogenic), 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 developed property models for the estimation of environment-related properties and uncertainties of the estimated property values is highlighted through an illustrative example. The developed property models provide reliable estimates of environment-related properties needed to perform process synthesis, design, and analysis of sustainable chemical processes and allow one to evaluate the effect of uncertainties of estimated property values on the calculated performance of processes giving useful insights into quality and reliability of the design of sustainable processes.
Amol Shivajirao Hukkerikar; Sawitree Kalakul; Bent Sarup; Douglas M Young; Gurkan Sin; Rafiqul Gani
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-10-7
Journal Detail:
Title:  Journal of chemical information and modeling     Volume:  -     ISSN:  1549-960X     ISO Abbreviation:  J Chem Inf Model     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-8     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101230060     Medline TA:  J Chem Inf Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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