| Title: | "Two-dimensional gas chromatography/mass spectrometry, physical property modeling and automated production of component maps to assess the weathering of pollutants" |
| Author(s): | Antle PM; Zeigler CD; Livitz DG; Robbat A; |
| Address: | "Tufts University Department of Chemistry, United States. University of Massachusetts, Amherst, United States. Tufts University Department of Chemistry, United States. Electronic address: Albert.Robbat@Tufts.edu" |
| DOI: | 10.1016/j.chroma.2014.08.033 |
| ISSN/ISBN: | 1873-3778 (Electronic) 0021-9673 (Linking) |
| Abstract: | "Local conditions influence how pollutants will weather in subsurface environments and sediment, and many of the processes that comprise environmental weathering are dependent upon these substances' physical and chemical properties. For example, the effects of dissolution, evaporation, and organic phase partitioning can be related to the aqueous solubility (SW), vapor pressure (VP), and octanol-water partition coefficient (KOW), respectively. This study outlines a novel approach for estimating these physical properties from comprehensive two-dimensional gas chromatography-mass spectrometry (GCxGC/MS) retention index-based polyparameter linear free energy relationships (LFERs). Key to robust correlation between GC measurements and physical properties is the accurate and precise generation of retention indices. Our model, which employs isovolatility curves to calculate retention indices, provides improved retention measurement accuracy for families of homologous compounds and leads to better estimates of their physical properties. Results indicate that the physical property estimates produced from this approach have the same error on a logarithmic-linear scale as previous researchers' log-log estimates, yielding a markedly improved model. The model was embedded into a new software program, allowing for automated determination of these properties from a single GCxGC analysis with minimal model training and parameter input. This process produces component maps that can be used to discern the mechanism and progression of how a particular site weathers due to dissolution, organic phase partitioning, and evaporation into the surrounding environment" |
| Keywords: | "Chemistry, Physical Coal Tar/chemistry Environmental Pollutants/*analysis Gas Chromatography-Mass Spectrometry Models, Theoretical Octanols/chemistry Polycyclic Aromatic Hydrocarbons/analysis Solubility Volatilization Water/chemistry *Weather Component ma;" |
| Notes: | "MedlineAntle, Patrick M Zeigler, Christian D Livitz, Dimitri G Robbat, Albert eng Research Support, Non-U.S. Gov't Netherlands 2014/09/17 J Chromatogr A. 2014 Oct 17; 1364:223-33. doi: 10.1016/j.chroma.2014.08.033. Epub 2014 Aug 16" |
