000198735 001__ 198735
000198735 005__ 20181203023505.0
000198735 0247_ $$2doi$$a10.1021/es501674p
000198735 02470 $$2ISI$$a000337646000036
000198735 037__ $$aARTICLE
000198735 245__ $$aMapping environmental partitioning properties of nonpolar complex mixtures by use of GCxGC
000198735 260__ $$aWashington$$bAmer Chemical Soc$$c2014
000198735 269__ $$a2014
000198735 300__ $$a13
000198735 336__ $$aJournal Articles
000198735 520__ $$aComprehensive two-dimensional gas chromatography (GC × GC) is effective for separating and quantifying nonpolar organic chemicals in complex mixtures. Here we present a model to estimate 11 environmental partitioning properties for nonpolar analytes based on GC × GC chromatogram retention time information. The considered partitioning properties span several phases including pure liquid, air, water, octanol, hexadecane, particle natural organic matter, dissolved organic matter, and organism lipids. The model training set and test sets are based on a literature compilation of 648 individual experimental partitioning property data. For a test set of 50 nonpolar environmental contaminants, predicted partition coefficients exhibit root-mean-squared errors ranging from 0.19 to 0.48 log unit, outperforming Abraham-type solvation models for the same chemical set. The approach is applicable to nonpolar organic chemicals containing C, H, F, Cl, Br, and I, having boiling points ≤402 °C. The presented model is calibrated, easy to apply, and requires the user only to identify a small set of known analytes that adapt the model to the GC × GC instrument program. The analyst can thus map partitioning property estimates onto GC × GC chromatograms of complex mixtures. For example, analyzed nonpolar chemicals can be screened for long-range transport potential, aquatic bioaccumulation potential, arctic contamination potential, and other characteristic partitioning behaviors.
000198735 700__ $$0242211$$aNabi, Deedar$$g188722
000198735 700__ $$0245327$$aGros, Jonas$$g170795
000198735 700__ $$0242213$$aDimitriou-Christidis, Petros$$g201240
000198735 700__ $$0240042$$aArey, J. Samuel$$g169370
000198735 773__ $$j48$$k12$$q6814-6826$$tEnvironmental Science & Technology
000198735 909C0 $$0252024$$pLMCE$$xU11955
000198735 909CO $$ooai:infoscience.tind.io:198735$$particle
000198735 917Z8 $$x169370
000198735 917Z8 $$x169370
000198735 917Z8 $$x169370
000198735 917Z8 $$x169370
000198735 917Z8 $$x169370
000198735 917Z8 $$x169370
000198735 937__ $$aEPFL-ARTICLE-198735
000198735 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000198735 980__ $$aARTICLE