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Estimation of environment-related properties of chemicals for design of sustainable processes: Development of group-contribution+ (GC+) models and uncertainty analysis. / Hukkerikar, Amol; Kalakul, Sawitree; Sarup, Bent; Young, Douglas M.; Sin, Gürkan; Gani, Rafiqul.

In: Journal of Chemical Information and Modeling, Vol. 52, No. 11, 2012, p. 2823-2839.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

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Hukkerikar, Amol; Kalakul, Sawitree; Sarup, Bent; Young, Douglas M.; Sin, Gürkan; Gani, Rafiqul / Estimation of environment-related properties of chemicals for design of sustainable processes: Development of group-contribution+ (GC+) models and uncertainty analysis.

In: Journal of Chemical Information and Modeling, Vol. 52, No. 11, 2012, p. 2823-2839.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Bibtex

@article{3d2daf4fec6d45bb870750909f92f285,
title = "Estimation of environment-related properties of chemicals for design of sustainable processes: Development of group-contribution+ (GC+) models and uncertainty analysis",
publisher = "American Chemical Society",
author = "Amol Hukkerikar and Sawitree Kalakul and Bent Sarup and Young, {Douglas M.} and Gürkan Sin and Rafiqul Gani",
note = "© 2012 American Chemical Society",
year = "2012",
doi = "10.1021/ci300350r",
volume = "52",
number = "11",
pages = "2823--2839",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-9596",

}

RIS

TY - JOUR

T1 - Estimation of environment-related properties of chemicals for design of sustainable processes: Development of group-contribution+ (GC+) models and uncertainty analysis

A1 - Hukkerikar,Amol

A1 - Kalakul,Sawitree

A1 - Sarup,Bent

A1 - Young,Douglas M.

A1 - Sin,Gürkan

A1 - Gani,Rafiqul

AU - Hukkerikar,Amol

AU - Kalakul,Sawitree

AU - Sarup,Bent

AU - Young,Douglas M.

AU - Sin,Gürkan

AU - Gani,Rafiqul

PB - American Chemical Society

PY - 2012

Y1 - 2012

N2 - <p>The aim of this work is to develop group-3 contribution<sup>+</sup> (GC<sup>+</sup>)method (combined group-contribution (GC) method and atom connectivity index (CI)) based 15 property models to provide reliable estimations of <br/> 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 a wide range of chemicals (hydrocarbons, oxygenated chemicals, nitrogenated chemicals, poly functional chemicals, etc.) taken from the database of the US Environmental Protection Agency (EPA) and from the database of USEtox 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-h LC50, <em>Daphnia magna </em>48-h LC<sub>50</sub>, oral rat LD<sub>50</sub>, 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 noncarcinogenic), emission to continental rural air (carcinogenic and noncarcinogenic), emission to continental fresh water (carcinogenic and noncarcinogenic), emission to continental seawater (carcinogenic and noncarcinogenic), emission to continental natural soil (carcinogenic and noncarcinogenic), and emission to continental agricultural soil (carcinogenic and noncarcinogenic) have been modeled and analyzed. 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.</p>

AB - <p>The aim of this work is to develop group-3 contribution<sup>+</sup> (GC<sup>+</sup>)method (combined group-contribution (GC) method and atom connectivity index (CI)) based 15 property models to provide reliable estimations of <br/> 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 a wide range of chemicals (hydrocarbons, oxygenated chemicals, nitrogenated chemicals, poly functional chemicals, etc.) taken from the database of the US Environmental Protection Agency (EPA) and from the database of USEtox 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-h LC50, <em>Daphnia magna </em>48-h LC<sub>50</sub>, oral rat LD<sub>50</sub>, 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 noncarcinogenic), emission to continental rural air (carcinogenic and noncarcinogenic), emission to continental fresh water (carcinogenic and noncarcinogenic), emission to continental seawater (carcinogenic and noncarcinogenic), emission to continental natural soil (carcinogenic and noncarcinogenic), and emission to continental agricultural soil (carcinogenic and noncarcinogenic) have been modeled and analyzed. 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.</p>

UR - http://pubs.acs.org/doi/abs/10.1021%2Fci300350r

U2 - 10.1021/ci300350r

DO - 10.1021/ci300350r

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 11

VL - 52

SP - 2823

EP - 2839

ER -