| 1. |
- Dürig, Wiebke, et al.
(författare)
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Development of a suspect screening prioritization tool for organic compounds in water and biota
- 2019
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Ingår i: Chemosphere. - : Elsevier. - 0045-6535 .- 1879-1298. ; 222, s. 904-912
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Tidskriftsartikel (refereegranskat)abstract
- A customizable in silico tool (SusTool) for generating high resolution mass spectrometry (HRMS) suspect screening lists, specifically designed for the detection of hazardous organic compounds in various environmental compartments, was created. A database consisting of similar to 32 000 environmentally relevant organic compounds was constructed, including data on their physicochemical properties, environmental fate characteristics, and endocrine disruption potential, along with emissions and quantity indices. Welldefined customized suspect lists were generated by systematic ranking using a scoring and weighting procedure. For demonstration purposes, three suspect screening lists were created, one for water (SLWater) and two for biota covering less (SLBiota Kow<5 ) or more hydrophobic chemicals (SLBiota Kow>3). Scrutiny of overlaps between compounds within these lists and the SusDat database (20 suspect lists comprising similar to 58 000 compounds compiled by the Norman network) showed that approximately half of the compounds in the three suspect lists were also listed in one of the SusDat database lists. This indicates that SusTool is able to include highly relevant emerging pollutants, but also captures other compounds of potential concern that have been less well studied or not yet investigated. Overall, our in silico prioritization approach enables systematic creation of suspect screening lists and provides new opportunities for suspect screening for environmentally relevant compounds.
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| 2. |
- Gonzalez-Alfonso, E., et al.
(författare)
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HIGH-LYING OH ABSORPTION, [C II] DEFICITS, AND EXTREME LFIR/MH2 RATIOS IN GALAXIES
- 2015
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Ingår i: Astrophysical Journal. - 1538-4357 .- 0004-637X. ; 800:1, s. 1-10
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Tidskriftsartikel (refereegranskat)abstract
- Herschel/PACS observations of 29 local (ultra) luminous infrared galaxies, including both starburst and active galactic nucleus (AGN) dominated sources as diagnosed in the mid-infrared/optical, show that the equivalent width of the absorbing OH 65 mu m.3/2 J = 9/2-7/2 line (Weq(OH65)) with lower level energy Elow 300 K, is anticorrelated with the [Cii] 158 mu m line to far-infrared luminosity ratio, and correlated with the far-infrared luminosity per unit gas mass and with the 60-to-100 mu m far-infrared color. While all sources are in the active LIR/MH2 > 50L /M mode as derived from previous CO line studies, the OH65 absorption shows a bimodal distribution with a discontinuity at LFIR/MH2 100L /M . In the most buried sources, OH65 probes material partially responsible for the silicate 9.7 mu m absorption. Combined with observations of the OH 71 mu m.1/2 J = 7/2-5/2 doublet (Elow 415 K), radiative transfer models characterized by the equivalent dust temperature, Tdust, and the continuum optical depth at 100 mu m, t100, indicate that strong [C ii] 158 mu m deficits are associated with far-IR thick (t100 0.7, NH 1024 cm-2), warm (Tdust 60 K) structures where the OH 65 mu m absorption is produced, most likely in circumnuclear disks/tori/cocoons. With their high LFIR/MH2 ratios and columns, the presence of these structures is expected to give rise to strong [C ii] deficits. Weq(OH65) probes the fraction of infrared luminosity arising from these compact/warm environments, which is 30%-50% in sources with high Weq(OH65). Sources with high Weq(OH65) have surface densities of both LIR and MH2 higher than inferred from the half-light (CO or UV/optical) radius, tracing coherent structures that represent the most buried/active stage of (circum) nuclear starburst-AGN co-evolution.
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| 3. |
- Gustavsson, Jakob, et al.
(författare)
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Replacement substances for the brominated flame retardants PBDE, HBCDD, and TBBPA
- 2017
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Rapport (övrigt vetenskapligt/konstnärligt)abstract
- A literature and database review was conducted with the aim of identifying new alternative flame retardants (FRs) used as replacement chemicals for the traditionally used polybrominated diphenylethers (PBDEs) and hexabromocyclododecane (HBCDD), and also for tetrabromobisphenol-A (TBBPA). Firstly, selected patents from the US patent database were studied and a number of alternative FRs could be identified, including, e.g., pentaerythritol, melamine, and bis-(t-butylphenyl) phenyl phosphate. Secondly, two databases, containing quantity information on usage from Sweden and the EU, were searched to obtain usage data. In Sweden, the FR that is used in the highest quantities is pentaerythritol, followed by e.g., short-chained chlorinated paraffins (SCCPs), 2-ethylhexyl diphenyl phosphate (EHDPP), 1,2-bis(2,4,6-tribromophenoxy) ethane (BTBPE), and tetrabromobisphenol-A-bis(2,3-dibromopropyl) ether (TBBPA-BDBPE). In the EU, pentaerythritol and melamine are used in the highest quantities, followed by e.g., SCCPs, MCCPs, 1,2-bis(2,3,4,5,6-pentabromophenyl)ethane (DBDPE), and triethyl phosphate (TEP). From the Swedish database, exposure indices were obtained, indicating the potential of exposure for different environmental compartments to different FRs. The highest average potential of exposure was found for pentaerythritol, tributyl phosphate (TNBP), triphenyl phosphate (TPHP), SCCPs, and tritolyl phosphate (TMPP). In addition, time trends in the potential of exposure were obtained from the database and showed increasing trends for TBBPA-BDBPE, tris(tribromoneopentyl) phosphate (TTBNPP), DBDPE, Resorcinol bis(diphenyl phosphate) (PBDPP), TMPP, and cresyl diphenyl phosphate (CDP). Thirdly, the open literature (including international peer-reviewed articles and reports from environmental authorities), was reviewed in search for previously reported environmental concentrations of emerging FRs in indoor dust, indoor and outdoor air, water, sediment, sludge, soil, atmospheric deposition, plants and animals including humans. In total, 66 different FRs were detected in at least one of the studied matrices. In addition, six prioritization lists were identified, which included about 50 different FRs that were suggested to be of high environmental relevance. Finally, to be able to prioritize between the identified FRs for future screenings, a multicriteria model was developed based on (i) usage, (ii) time trends in the potential of exposure, (iii) environmental detection, and (iv) previous publication lists. From this multicriteria model, the top ten FRs were: TBBPA-BDBPE, DBDPE, BTBPE, TTBNPP, bis(2-ethyl-1-hexyl)tetrabromophthalate (BEH-TEBP), ethylene bis-tetrabromo phtalimide (EBTEBPI), PBDPP, para-TMPP, TPHP, and tri(1-chloro-2-propyl) phosphate (TCIPP). These FRs are suggested to be prioritized in future screenings.
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