title: Estimates of Octanol-Water Partitioning for Thousands of Dissolved Organic Species in Oil Sands Process-Affected Water.
abstract: In this study, the octanol-water distribution ratios (DOW, that is, apparent KOW at pH 8.4) of 2114 organic species in oil sands process-affected water were estimated by partitioning to polydimethylsiloxane (PDMS) coated stir bars and analysis by ultrahigh resolution orbitrap mass spectrometry in electrospray positive ((+)) and negative ((-)) ionization modes. At equilibrium, the majority of species in OSPW showed negligible partitioning to PDMS (i.e., DOW <1), however estimated DOW's for some species ranged up to 100,000. Most organic acids detected in ESI- had negligible partitioning, although some naphthenic acids (O2(-) species) had estimated DOW ranging up to 100. Polar neutral and basic compounds detected in ESI+ generally partitioned to PDMS to a greater extent than organic acids. Among these species, DOW was greatest among 3 groups: up to 1000 for mono-oxygenated species (O(+) species), up to 127,000 for NO(+) species, and up to 203,000 for SO(+) species. A positive relationship was observed between DOW and carbon number, and a negative relationship was observed with the number of double bonds (or rings). The results highlight that nonacidic compounds in OSPW are generally more hydrophobic than naphthenic acids and that some may be highly bioaccumulative and contribute to toxicity.
authors.forename: Kun
authors.initials: K
authors.lastname: Zhang
authors.forename: Alberto S
authors.initials: AS
authors.lastname: Pereira
authors.forename: Jonathan W
authors.initials: JW
authors.lastname: Martin
mesh_terms: D002851:Chromatography, High Pressure Liquid; D004129:Dimethylpolysiloxanes / Q000737:chemistry; D000442:Octanols / Q000737:chemistry*; D061329:Oil and Gas Fields; D009930:Organic Chemicals / Q000032:analysis*; D015203:Reproducibility of Results; D062065:Wastewater / Q000737:chemistry*; D014867:Water / Q000737:chemistry*; D014874:Water Pollutants, Chemical / Q000032:analysis*
chemical_list: D004129:Dimethylpolysiloxanes; D000442:Octanols; D009930:Organic Chemicals; D062065:Wastewater; D014867:Water; D014874:Water Pollutants, Chemical