Application of a retention database to the identification of individual polychlorinated biphenyl congeners in Aroclors mixture using selected polychlorinated biphenyls as a reference series

Lulek, Janina; Opielewicz, M; Szyrwińska, Katarzyna; Milanowski, Bartłomiej

doi:10.1016/j.aca.2004.09.034

Cited by 3 publications

(2 citation statements)

References 12 publications

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“…We believe these library spectra were mislabeled, as revealed by our complete PCB library. The GC retention properties of the standards were also checked against several literature references [12,[39][40][41]. For this comparison, a few earlier structural assignments were corrected to the modern IUPAC numbers [42,43].…”

Section: Resultsmentioning

confidence: 99%

Evaluation of Comprehensive 2D Gas Chromatography-Time-of-Flight Mass Spectrometry for 209 Chlorinated Biphenyl Congeners in Two Chromatographic Runs

Osemwengie

Sovocool

2011

Chromatography Research International

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This research evaluates a recently developed comprehensive two-dimensional gas chromatography 2D GC coupled with a time-of-flight (TOF) mass spectrometer for the potential separation of 209 PCB congeners, using a sequence of 1D and 2D chromatographic modes. In two consecutive chromatographic runs, using a 40 m, Rtx-PCB column, and a 1 m DB-17 column, connected in series, 196 PCB congeners are distinguished, including 43 of the 46 pentachlorobiphenyl isomers. Some of the chlorinated biphenyls that could not be resolved chromatographically are resolved with the use of the "ortho effect," which distinguishes PCB isomers having 2,2 -; and 2,2 6-chlorine substitution from those isomers without these substitutions. The result of this work falls short of our goal of separating all 209 PCB congeners but still provides investigators with a new tool for a better front-end separation of PCB-specific congeners, and potentially, for use in acquisition of more accurate data.

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Section: Resultsmentioning

confidence: 99%

Evaluation of Comprehensive 2D Gas Chromatography-Time-of-Flight Mass Spectrometry for 209 Chlorinated Biphenyl Congeners in Two Chromatographic Runs

Osemwengie

Sovocool

2011

Chromatography Research International

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“…The environmental and food concentration of these persistent pollutants is usually determined using chromatographic methods [43][44][45][46][47][48][49]. For a better understanding of the impact of PCBs on the environment congener specific analyses may be carried out using high-resolution gas chromatography (HRGC) on capillary columns with selective sensitive detection by electron capture detectors (ECD) or selected-ion-monitoring mass spectrometry (MS-SIM).…”

Section: Biphenyls In the Environmentmentioning

confidence: 99%

Network-QSAR with Reaction Poset Quantitative Superstructure-Activity Relationships (QSSAR) for PCB Chromatographic Properties

Ivanciuc¹,

Ivanciuc²,

Klein³

2011

CBIO

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The complex network induced by a sequence of substitution reactions on a chemical structure generates a partially ordered set (or poset) oriented graph. Such a poset can be used to develop network-QSAR models to predict various molecular properties with quantitative superstructure-activity relationships (QSSARs). These novel network-QSAR models look beyond simple molecular structure and chemical descriptors, and predict molecular properties from the topology of a poset network and from the embedding of a chemical compound into a reaction network. We demonstrate this novel quantitative structure-activity relationship (QSAR) approach for the prediction of chromatographic retention properties of polychlorinated biphenyls (PCBs). PCBs have become worldwide pollutants due to their presence in the environment. Exposure to PCBs can permanently damage the nervous, reproductive, and immune systems. PCBs are known carcinogens and have been linked with the development of various forms of cancer including skin and liver. To predict the chromatographic properties for PCBs we generate the substitution reaction poset, which is a formal chlorosubstitution network which progresses from biphenyl to decachlorobiphenyl. Three network-QSAR models are compared, namely poset-average, splinoid poset, and cluster expansion QSSAR models, to estimate the chromatographic properties in different conditions (of column, temperature, or detector) for all 209 PCB congeners. Excellent results are obtained for all QSSAR chromatographic models. Based on the poset reaction diagram, all these three QSSAR models reflect in distinct ways the topology of the network describing the interconversion of chemical species. QSSAR equations based on poset reaction networks add a supramolecular dimension to QSAR models.

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Hydrodechlorination of Aroclor 1260 in Aqueous Two-phase Mixture Catalyzed by Biogenerated Bimetallic Catalysts

Baldi

Gallo

Paganelli

et al. 2016

IRJPAC

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Application of a retention database to the identification of individual polychlorinated biphenyl congeners in Aroclors mixture using selected polychlorinated biphenyls as a reference series

Cited by 3 publications

References 12 publications

Evaluation of Comprehensive 2D Gas Chromatography-Time-of-Flight Mass Spectrometry for 209 Chlorinated Biphenyl Congeners in Two Chromatographic Runs

Evaluation of Comprehensive 2D Gas Chromatography-Time-of-Flight Mass Spectrometry for 209 Chlorinated Biphenyl Congeners in Two Chromatographic Runs

Network-QSAR with Reaction Poset Quantitative Superstructure-Activity Relationships (QSSAR) for PCB Chromatographic Properties

Hydrodechlorination of Aroclor 1260 in Aqueous Two-phase Mixture Catalyzed by Biogenerated Bimetallic Catalysts

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