LC-MS screening techniques for wastewater analysis and analytical data handling strategies: Sartans and their transformation products as an example

Chemosphere

Volumn 137, Issue , 2015, Pages 198-206

  Letzel, Thomas ^a   Bayer, Anne ^b   Schulz, Wolfgang ^c   Heermann, Alexandra ^c   Lucke, Thomas ^c   Greco, Giorgia ^a,d   Grosse, Sylvia ^a   Schüssler, Walter ^b   Sengl, Manfred ^b   Letzel, Marion ^b  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

^b Bavarian Environment Agency   (Germany)

^c Laboratory for Operation Control and Research   (Germany)

^d Thermo Fisher Scientific   (United States)

Author keywords

Classification; Non target screening; Pharmaceuticals; Sartans; Suspected target screening; Transformation products

Indexed keywords

CLASSIFICATION (OF INFORMATION); DATA HANDLING; DRUG PRODUCTS; EFFLUENT TREATMENT; INDICATORS (CHEMICAL); METABOLITES; METADATA; RECLAMATION; SCREENING; SEWAGE PUMPING PLANTS; WASTEWATER TREATMENT; WATER TREATMENT PLANTS;

AQUATIC ENVIRONMENTS; NON-TARGET SCREENINGS; SARTANS; SCREENING TECHNIQUES; TARGET AND NON TARGETS; TARGET SCREENING; TRANSFORMATION PRODUCTS; WASTEWATER TREATMENT PLANTS;

EFFLUENTS;

CANDESARTAN; EPROSARTAN; IRBESARTAN; OLMESARTAN; RIVER WATER; SARTAN DERIVATIVE; SURFACE WATER; VALSARTAN; ANGIOTENSIN 1 RECEPTOR ANTAGONIST; BENZIMIDAZOLE DERIVATIVE; BIPHENYL DERIVATIVE; IMIDAZOLE DERIVATIVE; TETRAZOLE DERIVATIVE; WASTE WATER; WATER POLLUTANT;

ANTHROPOGENIC SOURCE; AQUATIC ENVIRONMENT; DRUG; EFFLUENT; POLLUTANT PROPERTY; TRANSFORMATION; WASTEWATER; WATER TREATMENT;

ARTICLE; BIODEGRADATION; BIOTRANSFORMATION; EFFLUENT; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; HYDROPHILIC INTERACTION CHROMATOGRAPHY; INFORMATION PROCESSING; LIQUID CHROMATOGRAPHY; MASS SPECTROMETRY; MATRIX ASSISTED LASER DESORPTION IONIZATION TIME OF FLIGHT MASS SPECTROMETRY; PREDICTION; REVERSED PHASE LIQUID CHROMATOGRAPHY; WASTE WATER TREATMENT PLANT; WATER ANALYSIS; ANALYSIS; CHEMISTRY; ENVIRONMENTAL MONITORING; LABORATORY; PROCEDURES; STANDARDS; WASTE WATER; WATER MANAGEMENT; WATER POLLUTANT; WORKFLOW;

ANGIOTENSIN II TYPE 1 RECEPTOR BLOCKERS; BENZIMIDAZOLES; BIPHENYL COMPOUNDS; CHROMATOGRAPHY, LIQUID; ENVIRONMENTAL MONITORING; IMIDAZOLES; LABORATORIES; MASS SPECTROMETRY; TETRAZOLES; WASTE WATER; WATER POLLUTANTS, CHEMICAL; WATER PURIFICATION; WORKFLOW;

EID: 84950131345     PISSN: 00456535     EISSN: 18791298     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2015.06.083     Document Type: Article

References (44)

1. AUE, 2012. Monatsbericht Rheinüberwachungsstation Weil am Rhein (Monthly report of monitoring station Weil/river Rhine). In: Amt für Umwelt und Energie, A.L. (Ed.). Amt für Umwelt und Energie Basel-Stadt, Abteilung Labor. .
2. Bayer, A., Asner, R., Schüssler, W., Kopf, W., Weiss, K., Sengl, M., Letzel, M., 2014. Behavior of sartans (antihypertensive drugs) in wastewater treatment plants, their occurrence and risk for the aquatic environment. Environ. Sci. Poll. Res. Int. 21, 10830-10839.
3. Bergmann, A., Fohrmann, R., Weber, F.-A., 2011. Zusammenstellung von Monitoringdaten zu Umweltkonzentrationen von Arzneimitteln (Compilation of environmental monitoring data of pharmaceuticals). Umweltbundesamt (Federal Environment Agency).
4. Berkner, S., Thierbach, C., 2013. Biodegradability and transformation of human pharmaceutical active ingredients in environmentally relevant test systems. Environ. Sci. Poll. Res. Int. 21, 9461-9467.
5. Bletsou, A.A., Jeon, J., Hollender, J., Archontaki, E., Thomaidis, N.S., 2015. Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment. TrAC-Trends Anal. Chem. 66, 32-44.
6. ChemAxxon, chemicalize.org. .
7. Daughton, C.G., Ternes, T.A., 1999. Pharmaceuticals and personal care products in the environment. Agents of subtle change? Environ. Health Persp. 107, 907-939.
8. de Jongh, C.M., Kooij, P.J., de Voogt, P., ter Laak, T.L., 2012. Screening and human health risk assessment of pharmaceuticals and their transformation products in Dutch surface waters and drinking water. Sci. Tot. Environ. 427-428, 70-77.
9. Ellis, L., Roe, D., Wackett, L.P., 2006. The University of Minnesota biocatalysis/biodegradaion database: the first decade. Nucleic Acids Res. 34, D517-D521.
10. EPA, U.S., 2011. EPI Suite™ v4.10. United States Environmental Protection Agency. .
11. Escher, B.I., Fenner, K., 2011. Recent advances in environmental risk assessment of transformation products. Environ. Sci. Technol. 45, 3835-3847.
12. Fenner, K., Gao, J., Kramer, S., Ellis, l., Wackett, L., 2008. Data-driven extraction of relative reasoning rules to limit combinatorial explosion in biodegradation pathway prediction. Bioinformatics 24, 2079-2085.
13. Greco, G., Grosse, S., Letzel, T., 2013. Serial coupling of reversed-phase and zwitterionic hydrophilic interaction LC/MS for the analysis of polar and nonpolar phenols in wine. J. Sep. Sci. 36, 1379-1388.
14. Heberer, T., 2002. Occurence, fate, and removal of pharmaceutical residues in the aquatic environment: a review of recent research data. Toxicol. Lett. 131, 5-17.
15. Heberer, T., Schmidt-Bäumler, K., Stan, H.-J., 1998. Occurrence and distribution of organic contaminants in the aquatic system in Berlin. Part I: drug residues and other polar contaminants in Berlin surface and groundwater. Acta. Hydrochim. Hydrobiol. 26, 272-278.
16. Helbling, D.E., Hollender, J., Kohler, H.-P.E., Singer, H., Fenner, K., 2010a. Hightroughput identification of microbial transformation products of organic micropollutants. Environ. Sci. Technol. 44, 6621-6627.
17. Helbling, D.E., Hollender, J., Kohler, H.-P.E., Fenner, K., 2010b. Structure-based interpretation of biotransformation pathways of amide-containing compounds in sludge-seeded bioreactors. Environ. Sci. Technol. 44, 6628-6635.
18. Hoppe-Jones, C., Oldham, G., Drewes, J., 2010. Attenuation of total organic carbon and unregulated trace organic chemicals in U.S. riverbank filtration systems. Water Res. 44, 4643-4659.
19. Howard, P.H., Muir, D.C., 2013. Identifying new persistent and bioaccumulative organics among chemicals in commerce. III: byproducts, impurities, and transformation products. Environ. Sci. Technol. 47, 5259-5266.
20. Kern, S., Baumgartner, R., Helbling, D.E., Hollender, J., Singer, H., Loos, M.J., Schwarzenbach, R.P., Fenner, K., 2010. A tiered procedure for assessing the formation of biotransformation products of pharmaceuticals and biocides during activated sludge treatment. J. Environ. Monitor. 12, 2100-2111.
21. Kern, S., Fenner, K., Singer, H., Schwarzenbach, R.P., Hollender, J., 2009. Identification of transformation products of organic contaminants in natural waters by computer-aided prediction and high-resolution mass spectrometry. Environ. Sci. Technol. 43, 7039-7046.
22. Krauss, M., Singer, H., Hollender, J., 2010. LC-high resolution MS in environmental analysis: from target screening to the identification of unknowns. Anal. Bioanal. Chem. 397, 943-951.
23. Kümmerer, K., 2009. The presence of pharmaceuticals in the environment due to human use-present knowledge and future challenges. J. Environ. Manage. 90, 2354-2366.
24. Letzel, M., Weiss, K., Schüssler, W., Sengl, M., 2010. Occurrence and fate of the human pharmaceutical metabolite ritalinic acid in the aquatic system. Chemosphere 81, 1416-1422.
25. Letzel, T., 2014. Detective work with molecular accuracy. lab-more, 14-18. .
26. Letzel, T., Lucke, T., Schulz, W., Sengl, M., Letzel, M., 2014. In a class of its own-OMI (Organic Molecule Identification) in water using LC-MS(/MS): Steps from "unknown" to "identified": a contribution to the discussion. lab-more 4, 24-28. .
27. Li, Z., Maier, M.P., Radke, M., 2014. Screening for pharmaceutical transformation products formed in river sediment by combining ultrahigh performance liquid chromatography/high resolution mass spectrometry with a rapid dataprocessing method. Anal. Chim. Acta 810, 61-70.
28. Little, J.I., Cleven, C.D., Howard, A.S., 2013. Identifying "Known Unknowns" in commercial products by mass spectrometry. Chromatography Online.
29. Mompelat, S., Le Bot, B., Thomas, O., 2009. Occurence and fate of pharmaceutical products and by-products, from resource to drinking water. Environ. Int. 35, 803-814.
30. Monteiro, S.C., Boxall, A.B., 2010. Occurrence and fate of human pharmaceuticals in the environment. Rev. Environ. Contam. Toxicol. 202, 53-154.
31. Müller, A., Schulz, W., Ruck, W.K., Weber, W.H., 2011. A new approach to data evaluation in the non-target screening of organic trace substances in water analysis. Chemosphere 85, 1211-1219.
32. Muszalska, I., Sobczak, A., Dolhan, A., Jelinska, A., 2014. Analysis of sartans: a review. J. Pharm. Sci. 103, 2-28.
33. Nödler, K., Hillebrand, O., Idzik, K., Strathmann, M., Schiperski, F., Zirlewagen, J., Licha, T., 2013. Occurrence and fate of the angiotensin II receptor antagonist transformation product valsartan acid in the water cycle-a comparative study with selected β-blockers and the persistent anthropogenic wastewater indicators carbamazepine and acesulfame. Water Res. 47, 6650-6659.
34. Prasse, C., Schlusener, M.P., Schulz, R., Ternes, T.A., 2010. Antiviral drugs in wastewater and surface waters: a new pharmaceutical class of environmental relevance? Environ. Sci. Technol. 44, 1728-1735.
35. Rajab, M., Greco, G., Heim, C., Helmreich, B., Letzel, T., 2013. Serial coupling of RP and zwitterionic hydrophilic interaction LC-MS: suspects screening of diclofenac transformation products by oxidation with a boron-doped diamond electrode. J. Sep. Sci. 36, 3011-3018.
36. RISK-IDENT, 2013. STOFF-IDENT. .
37. RSC, 2013. ChemSpider. Royal Society of Chemistry. .
38. Schmitt-Jansen, M., Bartels, P., Adler, N., Altenburger, R., 2007. Phytotoxicity assessment of diclofenac and its phototransformation products. Anal. Bioanal. Chem. 387, 1389-1396.
39. Schwabe, U., Paffrath, D., 2013. Report on pharmaceutical prescriptions. Springer, Berlin (in German).
40. Schymanski, E.L., Jeon, J., Gulde, R., Fenner, K., Ruff, M., Singer, H.P., Hollender, J., 2014. Identifying small molecules via high resolution mass spectrometry: communicating confidence. Environ. Sci. Technol. 48, 2097-2098.
41. Ternes, T.A., 1998. Occurence of drugs in german sewage treatment plants and rivers. Water Res. 32, 3245-3260.
42. Ternes, T.A., Joss, A., Siegrist, H., 2004. Scrutinizing pharmaceuticals and personal care products in wastewater treatment. Environ. Sci. Technol. 38, 392A-399A.
43. The RNA Institute, S.U.o.N.Y.a.A., College of Arts and Sciences Molecular Mass Calculator. .
44. Verlicchi, P., Al Aukidy, M., Zambello, E., 2012. Occurrence of pharmaceutical compounds in urban wastewater: removal, mass load and environmental risk after a secondary treatment-a review. Sci. Total Environ. 429, 123-155.