Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC
Comprehensive two-dimensional gas chromatography (GC × GC) is effective for separating and quantifying nonpolar organic chemicals in complex mixtures. Here we present a model to estimate 11 environmental partitioning properties for nonpolar analytes based on GC × GC chromatogram retention time infor...
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Online Access: | https://doi.org/10.1021/es501674p http://infoscience.epfl.ch/record/198735 |
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ftinfoscience:oai:infoscience.tind.io:198735 2023-05-15T15:07:21+02:00 Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC Nabi, Deedar Gros, Jonas Dimitriou-Christidis, Petros Arey, J. Samuel 2014-05-10T11:00:04Z https://doi.org/10.1021/es501674p http://infoscience.epfl.ch/record/198735 unknown Washington, Amer Chemical Soc doi:10.1021/es501674p ISI:000337646000036 http://infoscience.epfl.ch/record/198735 http://infoscience.epfl.ch/record/198735 Text 2014 ftinfoscience https://doi.org/10.1021/es501674p 2023-02-13T22:20:36Z Comprehensive two-dimensional gas chromatography (GC × GC) is effective for separating and quantifying nonpolar organic chemicals in complex mixtures. Here we present a model to estimate 11 environmental partitioning properties for nonpolar analytes based on GC × GC chromatogram retention time information. The considered partitioning properties span several phases including pure liquid, air, water, octanol, hexadecane, particle natural organic matter, dissolved organic matter, and organism lipids. The model training set and test sets are based on a literature compilation of 648 individual experimental partitioning property data. For a test set of 50 nonpolar environmental contaminants, predicted partition coefficients exhibit root-mean-squared errors ranging from 0.19 to 0.48 log unit, outperforming Abraham-type solvation models for the same chemical set. The approach is applicable to nonpolar organic chemicals containing C, H, F, Cl, Br, and I, having boiling points ≤402 °C. The presented model is calibrated, easy to apply, and requires the user only to identify a small set of known analytes that adapt the model to the GC × GC instrument program. The analyst can thus map partitioning property estimates onto GC × GC chromatograms of complex mixtures. For example, analyzed nonpolar chemicals can be screened for long-range transport potential, aquatic bioaccumulation potential, arctic contamination potential, and other characteristic partitioning behaviors. Text Arctic EPFL Infoscience (Ecole Polytechnique Fédérale Lausanne) Arctic Environmental Science & Technology 48 12 6814 6826 |
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EPFL Infoscience (Ecole Polytechnique Fédérale Lausanne) |
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ftinfoscience |
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Comprehensive two-dimensional gas chromatography (GC × GC) is effective for separating and quantifying nonpolar organic chemicals in complex mixtures. Here we present a model to estimate 11 environmental partitioning properties for nonpolar analytes based on GC × GC chromatogram retention time information. The considered partitioning properties span several phases including pure liquid, air, water, octanol, hexadecane, particle natural organic matter, dissolved organic matter, and organism lipids. The model training set and test sets are based on a literature compilation of 648 individual experimental partitioning property data. For a test set of 50 nonpolar environmental contaminants, predicted partition coefficients exhibit root-mean-squared errors ranging from 0.19 to 0.48 log unit, outperforming Abraham-type solvation models for the same chemical set. The approach is applicable to nonpolar organic chemicals containing C, H, F, Cl, Br, and I, having boiling points ≤402 °C. The presented model is calibrated, easy to apply, and requires the user only to identify a small set of known analytes that adapt the model to the GC × GC instrument program. The analyst can thus map partitioning property estimates onto GC × GC chromatograms of complex mixtures. For example, analyzed nonpolar chemicals can be screened for long-range transport potential, aquatic bioaccumulation potential, arctic contamination potential, and other characteristic partitioning behaviors. |
format |
Text |
author |
Nabi, Deedar Gros, Jonas Dimitriou-Christidis, Petros Arey, J. Samuel |
spellingShingle |
Nabi, Deedar Gros, Jonas Dimitriou-Christidis, Petros Arey, J. Samuel Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC |
author_facet |
Nabi, Deedar Gros, Jonas Dimitriou-Christidis, Petros Arey, J. Samuel |
author_sort |
Nabi, Deedar |
title |
Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC |
title_short |
Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC |
title_full |
Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC |
title_fullStr |
Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC |
title_full_unstemmed |
Mapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC |
title_sort |
mapping environmental partitioning properties of nonpolar complex mixtures by use of gcxgc |
publisher |
Washington, Amer Chemical Soc |
publishDate |
2014 |
url |
https://doi.org/10.1021/es501674p http://infoscience.epfl.ch/record/198735 |
geographic |
Arctic |
geographic_facet |
Arctic |
genre |
Arctic |
genre_facet |
Arctic |
op_source |
http://infoscience.epfl.ch/record/198735 |
op_relation |
doi:10.1021/es501674p ISI:000337646000036 http://infoscience.epfl.ch/record/198735 |
op_doi |
https://doi.org/10.1021/es501674p |
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Environmental Science & Technology |
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48 |
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12 |
container_start_page |
6814 |
op_container_end_page |
6826 |
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1766338871378837504 |