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1. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Author

Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D’Agostino, Lisa A., Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M.-L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O’Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C. H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, and Schymanski, Emma L.

Published
2022
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2. Fate of persistent and mobile chemicals in the water cycle: From municipal wastewater discharges to river bank filtrate

Author

Muschket, Matthias, Neuwald, I.J., Zahn, Daniel, Seelig, Alina, Kuckelkorn, J., Knepper, T.P., Reemtsma, Thorsten, Muschket, Matthias, Neuwald, I.J., Zahn, Daniel, Seelig, Alina, Kuckelkorn, J., Knepper, T.P., and Reemtsma, Thorsten

Abstract

Persistent and mobile (PM) chemicals are considered detrimental for drinking water resources as they may pass through all barriers protecting these resources against pollution. However, knowledge on the occurrence of PM chemicals in the water cycle, that make their way into drinking water resources, is still limited. The effluents of six municipal wastewater treatment plants (WWTPs, n = 38), surface water of two rivers (n = 32) and bank filtrate of one site (n = 15) were analyzed for 127 suspected PM chemicals. In the rivers, median concentrations of 92 detected analytes ranged from 0.3 ng/L to 2.6 µg/L (tetrafluoroborate, BF4). Lower than average dilution from WWTP effluent to surface water of 43 PM chemicals suggests significant discharge from other sources. Many of these compounds were industrial chemicals, including cyanoguanidine, trifluoromethanesulfonic acid and BF4. River bank filtration (RBF) reduced the total concentration of 40 quantified compounds by 80 % from 329 µg/L in surface water to 66 µg/L in bank filtrate, on average. Of these, 20 compounds showed good removal (> 80 %), 14 intermediate (80 – 20 %) and 6 no removal (≤ 20 %), among them carbamazepine, hexafluorophosphate, and 2-pyrrolidone. 13 substances occurred at concentrations ≥ 0.1 µg/L in bank filtrate; for six of them toxicological data were insufficient for a health-based risk assessment. The regulatory definition of P and M chemicals, if used together with existing data on environmental half-lives (P) and Koc (M), showed little power to discriminate between chemicals well removed in RBF and those that were hardly removed. This comprehensive field study shows that RBF is a useful but incomplete barrier to retain PM chemicals from surface water. Thus, PM chemicals are, indeed, a challenge for a sustainable water supply.

Published
2024

3. Persistente mobile organische Chemikalien in der aquatischen Umwelt: Quellen, Vorkommen und technische Möglichkeiten zu ihrer Entfernung in der Trinkwasseraufbereitung (PROTECT) - Schlussbericht

Author

Muschket, Matthias, Zahn, Daniel, Neuwald, I., Knepper, T., Schumann, P., Rabe, L., Ruhl, A.S., Jekel, M., Kuckelkorn, J., Schnitzer, G., Schulze, H., Dölchow, U., Fink, A., Reemtsma, Thorsten, Muschket, Matthias, Zahn, Daniel, Neuwald, I., Knepper, T., Schumann, P., Rabe, L., Ruhl, A.S., Jekel, M., Kuckelkorn, J., Schnitzer, G., Schulze, H., Dölchow, U., Fink, A., and Reemtsma, Thorsten

Published
2023

4. Is adsorption onto activated carbon a feasible drinking water treatment option for persistent and mobile substances?

Author

Schumann, P., Muschket, Matthias, Dittmann, D., Rabe, L., Reemtsma, Thorsten, Jekel, M., Ruhl, A.S., Schumann, P., Muschket, Matthias, Dittmann, D., Rabe, L., Reemtsma, Thorsten, Jekel, M., and Ruhl, A.S.

Abstract

Persistent and mobile (PM) substances among the organic micropollutants have gained increasing interest since their inherent properties enable them to enrich in water cycles. This study set out to investigate the potential of adsorption onto activated carbon as a drinking water treatment option for 19 PM candidates in batch experiments in a drinking water matrix using a microporous and a mesoporous activated carbon. Overall, adsorption of PM candidates proved to be very variable and the extent of removal could not be directly related to molecular properties. At an activated carbon dose of 10 mg/L and 48 h contact time, five (out of 19) substances were readily removed (≥ 80%), among them N-(3-(dimethylamino)-propyl)methacrylamide, which was investigated for the first time. For five other substances, no or negligible removal (< 20%) was observed, including 2-methyl-2-propene-1-sulfonic acid and 4‑hydroxy-1-(2-hydroxyethyl)-2,2,6,6,-tetramethylpiperidine. For the former, current state of the art adsorption processes may pose a sufficient barrier. Additionally, substance specific surrogate correlations between removals and UVA254 abatements were established to provide a cheap and fast estimate for PM candidate elimination. Adsorption onto activated carbon could contribute significantly to PM substance elimination as part of multi barrier approaches, but assessments for individual substances still require clarification, as demonstrated for the investigated PM candidates.

Published
2023

6. Persistente mobile organische Chemikalien in der aquatischen Umwelt: Quellen, Vorkommen und technische Möglichkeiten zu ihrer Entfernung in der Trinkwasseraufbereitung (PROTECT)

Author

Muschket, Matthias, Zahn, Daniel, Neuwald, Isabelle, Knepper, Thomas, Schumann, Pia, Rabe, Luisa, Ruhl, Aki Sebastian, Jekel, Martin, Kuckelkorn, Jochen, Schnitzer, Grid, Schulze, Heiko, Dölchow, Uli, Fink, Angelika, and Reemtsma, Thorsten

Abstract

Schlussbericht, gefördert von Bundesministerium für Bildung und Forschung (BMBF), FKz 02WRS1495.

Published
2023
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7. The NORMAN Suspect List Exchange (NORMAN-SLE) : facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Author

Taha, Hiba Mohammed, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D'Agostino, Lisa A., Feunang, Yannick Djoumbou, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M.-L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O'Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C. H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, Schymanski, Emma L., Taha, Hiba Mohammed, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D'Agostino, Lisa A., Feunang, Yannick Djoumbou, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M.-L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O'Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C. H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, and Schymanski, Emma L.

Abstract

Background: The NORMAN Association (https://www.norman-network.com/) initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www.norman-network.com/nds/SLE/) in 2015, following the NORMAN collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange of information on chemicals that are expected to occur in the environment, along with the accompanying expert knowledge and references, has become a valuable knowledge base for “suspect screening” lists. The NORMAN-SLE now serves as a FAIR (Findable, Accessible, Interoperable, Reusable) chemical information resource worldwide. Results: The NORMAN-SLE contains 99 separate suspect list collections (as of May 2022) from over 70 contributors around the world, totalling over 100,000 unique substances. The substance classes include per- and polyfluoroalkyl substances (PFAS), pharmaceuticals, pesticides, natural toxins, high production volume substances covered under the European REACH regulation (EC: 1272/2008), priority contaminants of emerging concern (CECs) and regulatory lists from NORMAN partners. Several lists focus on transformation products (TPs) and complex features detected in the environment with various levels of provenance and structural information. Each list is available for separate download. The merged, curated collection is also available as the NORMAN Substance Database (NORMAN SusDat). Both the NORMAN-SLE and NORMAN SusDat are integrated within the NORMAN Database System (NDS). The individual NORMAN-SLE lists receive digital object identifiers (DOIs) and traceable versioning via a Zenodo community (https://zenodo.org/communities/norman-sle), with a total of > 40,000 unique views, > 50,000 unique downloads and 40 citations (May 2022). NORMAN-SLE content is progressively integrated into large open chemical databases such as PubChem (https://pubchem.ncbi.nlm.nih.gov/) and the US EPA’s CompTox Chemicals Dashboard (https://comptox.epa.gov

Published
2022
Full Text
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8. The NORMAN Suspect List Exchange (NORMAN-SLE): Facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Author

IRAS OH Epidemiology Chemical Agents, Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H, Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E, Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D'Agostino, Lisa A, Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J, Hale, Sarah E, Hernandez, Felix, Janssen, Elisabeth M-L, Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H, Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M, Martin, Jonathan W, McEachran, Andrew D, McLean, John A, Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O'Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A, Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M, Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A, Sims, Kerry, Singer, Heinz, Singh, Randolph R, Sumarah, Mark, Thiessen, Paul A, Thomas, Kevin V, Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P, Vermeulen, Roel C H, Vlaanderen, Jelle J, von der Ohe, Peter C, Wang, Zhanyun, Williams, Antony J, Willighagen, Egon L, Wishart, David S, Zhang, Jian, Thomaidis, Nikolaos S, Hollender, Juliane, Slobodnik, Jaroslav, Schymanski, Emma L, IRAS OH Epidemiology Chemical Agents, Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H, Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E, Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D'Agostino, Lisa A, Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J, Hale, Sarah E, Hernandez, Felix, Janssen, Elisabeth M-L, Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H, Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M, Martin, Jonathan W, McEachran, Andrew D, McLean, John A, Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O'Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A, Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M, Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A, Sims, Kerry, Singer, Heinz, Singh, Randolph R, Sumarah, Mark, Thiessen, Paul A, Thomas, Kevin V, Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P, Vermeulen, Roel C H, Vlaanderen, Jelle J, von der Ohe, Peter C, Wang, Zhanyun, Williams, Antony J, Willighagen, Egon L, Wishart, David S, Zhang, Jian, Thomaidis, Nikolaos S, Hollender, Juliane, Slobodnik, Jaroslav, and Schymanski, Emma L

Published
2022

9. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Author

Taha, H.M., Aalizadeh, R., Alygizakis, N., Brack, Werner, Krauss, Martin, Muschket, Matthias, Reemtsma, Thorsten, Schulze, Tobias, Sengl, M., Shoemaker, B.A., et al., Taha, H.M., Aalizadeh, R., Alygizakis, N., Brack, Werner, Krauss, Martin, Muschket, Matthias, Reemtsma, Thorsten, Schulze, Tobias, Sengl, M., and Shoemaker, B.A., et al.

Abstract

Background The NORMAN Association (https://www.norman-network.com/) initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www.norman-network.com/nds/SLE/) in 2015, following the NORMAN collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange of information on chemicals that are expected to occur in the environment, along with the accompanying expert knowledge and references, has become a valuable knowledge base for “suspect screening” lists. The NORMAN-SLE now serves as a FAIR (Findable, Accessible, Interoperable, Reusable) chemical information resource worldwide. Results The NORMAN-SLE contains 99 separate suspect list collections (as of May 2022) from over 70 contributors around the world, totalling over 100,000 unique substances. The substance classes include per- and polyfluoroalkyl substances (PFAS), pharmaceuticals, pesticides, natural toxins, high production volume substances covered under the European REACH regulation (EC: 1272/2008), priority contaminants of emerging concern (CECs) and regulatory lists from NORMAN partners. Several lists focus on transformation products (TPs) and complex features detected in the environment with various levels of provenance and structural information. Each list is available for separate download. The merged, curated collection is also available as the NORMAN Substance Database (NORMAN SusDat). Both the NORMAN-SLE and NORMAN SusDat are integrated within the NORMAN Database System (NDS). The individual NORMAN-SLE lists receive digital object identifiers (DOIs) and traceable versioning via a Zenodo community (https://zenodo.org/communities/norman-sle), with a total of > 40,000 unique views, > 50,000 unique downloads and 40 citations (May 2022). NORMAN-SLE content is progressively integrated into large open chemical databases such as PubChem (https://pubchem.ncbi.nlm.nih.gov/) and the US EPA’s CompTox Chemicals Dashboard (https://comptox.e

Published
2022

10. The NORMAN Suspect List Exchange (NORMAN-SLE):facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Author

Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D’Agostino, Lisa A., Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M.L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O’Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C.H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, Schymanski, Emma L., Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D’Agostino, Lisa A., Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M.L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O’Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C.H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, and Schymanski, Emma L.

Abstract

Background: The NORMAN Association (https://www.norman-network.com/) initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www.norman-network.com/nds/SLE/) in 2015, following the NORMAN collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange of information on chemicals that are expected to occur in the environment, along with the accompanying expert knowledge and references, has become a valuable knowledge base for “suspect screening” lists. The NORMAN-SLE now serves as a FAIR (Findable, Accessible, Interoperable, Reusable) chemical information resource worldwide. Results: The NORMAN-SLE contains 99 separate suspect list collections (as of May 2022) from over 70 contributors around the world, totalling over 100,000 unique substances. The substance classes include per- and polyfluoroalkyl substances (PFAS), pharmaceuticals, pesticides, natural toxins, high production volume substances covered under the European REACH regulation (EC: 1272/2008), priority contaminants of emerging concern (CECs) and regulatory lists from NORMAN partners. Several lists focus on transformation products (TPs) and complex features detected in the environment with various levels of provenance and structural information. Each list is available for separate download. The merged, curated collection is also available as the NORMAN Substance Database (NORMAN SusDat). Both the NORMAN-SLE and NORMAN SusDat are integrated within the NORMAN Database System (NDS). The individual NORMAN-SLE lists receive digital object identifiers (DOIs) and traceable versioning via a Zenodo community (https://zenodo.org/communities/norman-sle), with a total of > 40,000 unique views, > 50,000 unique downloads and 40 citations (May 2022). NORMAN-SLE content is progressively integrated into large open chemical databases such as PubChem (https://pubchem.ncbi.nlm.nih.gov/) and the US EPA’s CompTox Chemicals Dashboard (https://comptox.epa.

Published
2022

11. The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Author

Ministerio de Ciencia e Innovación (España), European Commission, 0000-0001-7820-4335, 0000-0001-9167-9060, 0000-0002-5727-4999, 0000-0001-9512-9314, 0000-0002-0747-8838, 0000-0003-2724-9183, 0000-0002-8351-9435, 0000-0001-7147-384X, 0000-0001-7005-8775, 0000-0002-5959-6190, 0000-0001-9269-6524, 0000-0001-9763-8737, 0000-0001-5143-0543, 0000-0002-4486-3356, 0000-0002-9932-8609, 0000-0001-9351-6855, 0000-0002-9734-324X, 0000-0001-7850-184X, 0000-0002-9436-9954, 0000-0002-5987-0399, 0000-0003-1112-6867, 0000-0002-0749-3982, 0000-0002-1740-9422, 0000-0003-1997-2750, 0000-0002-3778-4721, 0000-0003-2293-7913, 0000-0002-8295-9738, 0000-0002-7743-9199, 0000-0003-1268-3083, 0000-0002-5475-6730, 0000-0002-6415-6173, 0000-0002-6917-3431, 0000-0002-1043-3278, 0000-0002-0362-4244, 0000-0001-6986-5545, 0000-0002-7373-7738, 0000-0003-1008-8790, 0000-0002-6453-236X, 0000-0001-7893-9876, 0000-0002-4439-9194, 0000-0001-6265-4294, 0000-0003-1423-330X, 0000-0001-8918-6419, 0000-0003-3126-5186, 0000-0002-4551-6823, 0000-0002-1808-8835, 0000-0002-8793-5516, 0000-0002-6942-0594, 0000-0001-6672-8414, 0000-0002-2558-4431, 0000-0002-8501-7789, 0000-0003-2396-2993, 0000-0002-0963-8268, 0000-0001-9336-9656, 0000-0003-3088-9771, 0000-0002-1948-9243, 0000-0002-7344-7044, 0000-0002-9251-0790, 0000-0003-1606-0764, 0000-0001-6974-0224, 0000-0001-9778-4283, 0000-0002-4175-4787, 0000-0001-8604-1732, 0000-0001-8270-6979, 0000-0002-0809-7826, 0000-0002-1553-3868, 0000-0002-9744-8914, 0000-0002-1356-285X, 0000-0001-6273-4083, 0000-0002-8542-3699, 0000-0003-4500-3400, 0000-0003-0977-1656, 0000-0002-1992-2086, 0000-0002-2155-100X, 0000-0001-8881-0793, 0000-0001-6067-8321, 0000-0002-6875-957X, 0000-0003-4082-8163, 0000-0001-7350-8962, 0000-0001-9914-7659, 0000-0002-2668-4821, 0000-0001-7542-0286, 0000-0002-3207-2434, 0000-0002-6192-4632, 0000-0002-4624-4735, 0000-0002-4660-274X, 0000-0003-2622-6318, 0000-0001-6868-8145, Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D'Agostino, Lisa A., Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M-L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O'Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramírez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C. H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, Schymanski, Emma L., Ministerio de Ciencia e Innovación (España), European Commission, 0000-0001-7820-4335, 0000-0001-9167-9060, 0000-0002-5727-4999, 0000-0001-9512-9314, 0000-0002-0747-8838, 0000-0003-2724-9183, 0000-0002-8351-9435, 0000-0001-7147-384X, 0000-0001-7005-8775, 0000-0002-5959-6190, 0000-0001-9269-6524, 0000-0001-9763-8737, 0000-0001-5143-0543, 0000-0002-4486-3356, 0000-0002-9932-8609, 0000-0001-9351-6855, 0000-0002-9734-324X, 0000-0001-7850-184X, 0000-0002-9436-9954, 0000-0002-5987-0399, 0000-0003-1112-6867, 0000-0002-0749-3982, 0000-0002-1740-9422, 0000-0003-1997-2750, 0000-0002-3778-4721, 0000-0003-2293-7913, 0000-0002-8295-9738, 0000-0002-7743-9199, 0000-0003-1268-3083, 0000-0002-5475-6730, 0000-0002-6415-6173, 0000-0002-6917-3431, 0000-0002-1043-3278, 0000-0002-0362-4244, 0000-0001-6986-5545, 0000-0002-7373-7738, 0000-0003-1008-8790, 0000-0002-6453-236X, 0000-0001-7893-9876, 0000-0002-4439-9194, 0000-0001-6265-4294, 0000-0003-1423-330X, 0000-0001-8918-6419, 0000-0003-3126-5186, 0000-0002-4551-6823, 0000-0002-1808-8835, 0000-0002-8793-5516, 0000-0002-6942-0594, 0000-0001-6672-8414, 0000-0002-2558-4431, 0000-0002-8501-7789, 0000-0003-2396-2993, 0000-0002-0963-8268, 0000-0001-9336-9656, 0000-0003-3088-9771, 0000-0002-1948-9243, 0000-0002-7344-7044, 0000-0002-9251-0790, 0000-0003-1606-0764, 0000-0001-6974-0224, 0000-0001-9778-4283, 0000-0002-4175-4787, 0000-0001-8604-1732, 0000-0001-8270-6979, 0000-0002-0809-7826, 0000-0002-1553-3868, 0000-0002-9744-8914, 0000-0002-1356-285X, 0000-0001-6273-4083, 0000-0002-8542-3699, 0000-0003-4500-3400, 0000-0003-0977-1656, 0000-0002-1992-2086, 0000-0002-2155-100X, 0000-0001-8881-0793, 0000-0001-6067-8321, 0000-0002-6875-957X, 0000-0003-4082-8163, 0000-0001-7350-8962, 0000-0001-9914-7659, 0000-0002-2668-4821, 0000-0001-7542-0286, 0000-0002-3207-2434, 0000-0002-6192-4632, 0000-0002-4624-4735, 0000-0002-4660-274X, 0000-0003-2622-6318, 0000-0001-6868-8145, Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D'Agostino, Lisa A., Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M-L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O'Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramírez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C. H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, and Schymanski, Emma L.

Abstract

The NORMAN Association (https://www.norman-network.com/) initiated the NORMAN Suspect List Exchange (NORMAN-SLE; https://www.norman-network.com/nds/SLE/) in 2015, following the NORMAN collaborative trial on non-target screening of environmental water samples by mass spectrometry. Since then, this exchange of information on chemicals that are expected to occur in the environment, along with the accompanying expert knowledge and references, has become a valuable knowledge base for "suspect screening" lists. The NORMAN-SLE now serves as a FAIR (Findable, Accessible, Interoperable, Reusable) chemical information resource worldwide.

Published
2022

12. Additional file 2 of The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry

Author

Mohammed Taha, Hiba, Aalizadeh, Reza, Alygizakis, Nikiforos, Antignac, Jean-Philippe, Arp, Hans Peter H., Bade, Richard, Baker, Nancy, Belova, Lidia, Bijlsma, Lubertus, Bolton, Evan E., Brack, Werner, Celma, Alberto, Chen, Wen-Ling, Cheng, Tiejun, Chirsir, Parviel, Čirka, Ľuboš, D’Agostino, Lisa A., Djoumbou Feunang, Yannick, Dulio, Valeria, Fischer, Stellan, Gago-Ferrero, Pablo, Galani, Aikaterini, Geueke, Birgit, Głowacka, Natalia, Glüge, Juliane, Groh, Ksenia, Grosse, Sylvia, Haglund, Peter, Hakkinen, Pertti J., Hale, Sarah E., Hernandez, Felix, Janssen, Elisabeth M.-L., Jonkers, Tim, Kiefer, Karin, Kirchner, Michal, Koschorreck, Jan, Krauss, Martin, Krier, Jessy, Lamoree, Marja H., Letzel, Marion, Letzel, Thomas, Li, Qingliang, Little, James, Liu, Yanna, Lunderberg, David M., Martin, Jonathan W., McEachran, Andrew D., McLean, John A., Meier, Christiane, Meijer, Jeroen, Menger, Frank, Merino, Carla, Muncke, Jane, Muschket, Matthias, Neumann, Michael, Neveu, Vanessa, Ng, Kelsey, Oberacher, Herbert, O’Brien, Jake, Oswald, Peter, Oswaldova, Martina, Picache, Jaqueline A., Postigo, Cristina, Ramirez, Noelia, Reemtsma, Thorsten, Renaud, Justin, Rostkowski, Pawel, Rüdel, Heinz, Salek, Reza M., Samanipour, Saer, Scheringer, Martin, Schliebner, Ivo, Schulz, Wolfgang, Schulze, Tobias, Sengl, Manfred, Shoemaker, Benjamin A., Sims, Kerry, Singer, Heinz, Singh, Randolph R., Sumarah, Mark, Thiessen, Paul A., Thomas, Kevin V., Torres, Sonia, Trier, Xenia, van Wezel, Annemarie P., Vermeulen, Roel C. H., Vlaanderen, Jelle J., von der Ohe, Peter C., Wang, Zhanyun, Williams, Antony J., Willighagen, Egon L., Wishart, David S., Zhang, Jian, Thomaidis, Nikolaos S., Hollender, Juliane, Slobodnik, Jaroslav, and Schymanski, Emma L.

Subjects
Pharmacology, Ecology, 39999 Chemical Sciences not elsewhere classified, FOS: Chemical sciences, FOS: Biological sciences, Computational Biology, Marine Biology, Biochemistry, Molecular Biology, Biotechnology, Cancer
Abstract

Additional file 2: Overview of the NORMAN-SLE website (DOCX format) as of 30 May 2022 [82].

Published
2022
Full Text
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13. Filling the knowledge gap: A suspect screening study for 1310 potentially persistent and mobile chemicals with SFC- and HILIC-HRMS in two German river systems

Author

Neuwald, I., Muschket, Matthias, Zahn, D., Berger, Urs, Seiwert, Bettina, Meier, Till, Kuckelkorn, J., Strobel, C., Knepper, T.P., Reemtsma, Thorsten, Neuwald, I., Muschket, Matthias, Zahn, D., Berger, Urs, Seiwert, Bettina, Meier, Till, Kuckelkorn, J., Strobel, C., Knepper, T.P., and Reemtsma, Thorsten

Abstract

Persistent and mobile chemicals (PM chemicals) were searched for in surface waters by hydrophilic interaction liquid chromatography (HILIC) and supercritical fluid chromatography (SFC), both coupled to high resolution mass spectrometry (HRMS). A suspect screening was performed using a newly compiled list of 1310 potential PM chemicals to the data of 11 surface water samples from two river systems. In total, 64 compounds were identified by this approach. The overlap between HILIC- and SFC-HRMS was limited (31 compounds), confirming the complementarity of the two methods used. The identified PM candidates are characterized by a high polarity (median logD -0.4 at pH 7.5), a low molecular weight (median 187 g/mol), are mostly ionic (54 compounds) and contain a large number of heteroatoms (one per four carbons on average). Among the most frequently detected novel or yet scarcely investigated water contaminants were cyanoguanidine (11/11 samples), adamantan-1-amine (10/11), trifluoromethanesulfonate (9/11), 2-acrylamido-2-methylpropanesulfonate (10/11), and the inorganic anions hexafluorophosphate (11/11) and tetrafluoroborate (10/11). 31% of the identified suspects are mainly used in ionic liquids, a chemically diverse group of industrial chemicals with numerous applications that is so far rarely studied for their occurrence in the environment. Prioritization of the findings of PM candidates is hampered by the apparent lack of toxicity data. Hence, precautionary principles and minimization approaches should be applied for the risk assessment and risk management of these substances. The large share of novel water contaminants among these findings of the suspect screening indicates that the universe of PM chemicals present in the environment has so far only scarcely been explored. Dedicated analytical methods and screening lists appear essential to close the analytical gap for PM compounds.

Published
2021

14. Ozonation products from trace organic chemicals in municipal wastewater and from metformin: peering through the keyhole with supercritical fluid chromatography-mass spectrometry

Author

Seiwert, Bettina, Nihemaiti, Maolida, Bauer, Coretta, Muschket, Matthias, Sauter, D., Gnirss, R., Reemtsma, Thorsten, Seiwert, Bettina, Nihemaiti, Maolida, Bauer, Coretta, Muschket, Matthias, Sauter, D., Gnirss, R., and Reemtsma, Thorsten

Abstract

Ozonation is an important process to further reduce the trace organic chemicals (TrOCs) in treated municipal wastewater before discharge into surface waters, and is expected to form products that are more oxidized and more polar than their parent compounds. Many of these ozonation products (OPs) are biodegradable and thus removed by post-treatment (e.g., aldehydes). Most studies on OPs of TrOCs in wastewater rely on the reversed-phase liquid chromatography- mass spectrometry (RPLC-MS), which is not suited for highly polar analytes. In this study, supercritical fluid chromatography combined with high resolution MS (SFC-HRMS) was applied in comparison to the generic RPLC-HRMS to search for OPs in ozonated wastewater treatment plant effluent at pilot-scale. While comparable results were obtained from these two techniques during suspect screenings for known OPs, a total of 23 OPs were only observed by SFC-HRMS via non-targeted screening. Several SFC-only OPs were proposed as the derivatives of methoxymethylmelamines, phenolic sulfates/sulfonates, and metformin; the latter was confirmed by laboratory-scale ozonation experiments. A complete ozonation pathway of metformin, a widespread and extremely hydrophilic TrOC in aquatic environment, was elaborated based on SFC-HRMS analysis. Five of the 10 metformin OPs are reported for the first time in this study. Three different dual-media filters were compared as post-treatments, and a combination of sand/anthracite and fresh post-granular activated carbon proved most effective in OPs removal due to the additional adsorption capacity. However, six SFC-only OPs, two of which originating from metformin, appeared to be persistent during all post-treatments, raising concerns on their occurrence in drinking water sources impacted by wastewater.

Published
2021

15. Sources and fate of the antiandrogenic fluorescent dye 4-methyl-7-diethylaminocoumarin in small river systems

Author

Muschket, Matthias, Brack, Werner, Inostroza, N.G., Beckers, Liza-Marie, Schulze, Tobias, Krauss, Martin, Muschket, Matthias, Brack, Werner, Inostroza, N.G., Beckers, Liza-Marie, Schulze, Tobias, and Krauss, Martin

Abstract

Recently, the potent antiandrogen 4-methyl-7-diethylaminocoumarin (C47), and its potential transformation products 4-methyl-7-ethylaminocoumarin (C47T1) and 4-methyl-7-aminocoumarin (C47T2) were identified as novel environmental contaminants. We assessed for the first time the sources, distribution and fate of these compounds in aquatic systems using the Holtemme river (Saxony-Anhalt, Germany), which is a hotspot for these contaminants. To this end, wastewater treatment plant influent and effluent samples, surface water samples over three years and the longitudinal profiles in water, sediment and gammarids were analyzed. From the longitudinal profile of the river stretch, the wastewater treatment plant (WWTP) of Silstedt was identified as the sole point source for these compounds in the River Holtemme, and exposure concentrations in the low µg/L range could be recorded continuously over three years. The analysis of WWTP influent and effluent showed a transformation of about half of the C47 into C47T1 and C47T2, but no complete removal. A further attenuation of the three coumarins after discharge into the river could be largely attributed to dilution, while transformation was only around 20%, thus suggesting a significant persistence in aquatic systems. Experimentally derived partitioning coefficients between water and sediment organic carbon (KOC) exceeded those predicted using the OPERA QSAR tools and poly-parameter linear free energy relationships by up to 93-fold, suggesting cation binding as a significant factor for their sorption behavior. Near-equilibrium conditions between water and sediment were not observed close to the emitting WWTP but further downstream in the river. Experimental and predicted bioaccumulation factors for gammarids were closely matching and the concentrations in field-sampled gammarids were close to steady-state with exposure concentrations in the water phase of the river.

Published
2021

16. Disentangling multiple chemical and non-chemical stressors in a lotic ecosystem using a longitudinal approach

Author

Weitere, Markus, Altenburger, Rolf, Anlanger, Christine, Baborowski, Martina, Bärlund, Ilona, Beckers, Liza-Marie, Borchardt, Dietrich, Brack, Werner, Brase, L., Busch, Wibke, Chatzinotas, Antonis, Deutschmann, B., Eligehausen, Jens, Frank, Karin, Graeber, Daniel, Griebler, C., Hagemann, Jeske, Herzsprung, Peter, Hollert, H., Inostroza, Pedro, Jäger, Christoph, Kallies, Rene, Kamjunke, Norbert, Karrasch, Bernhard, Kaschuba, S., Kaus, Andrew, Klauer, Bernd, Knöller, Kay, Koschorreck, Matthias, Krauss, Martin, Kunz, Julia Vanessa, Kurz, Marie, Liess, Matthias, Mages, Margarete, Müller, Christin, Muschket, Matthias, Musolff, Andreas, Norf, Helge, Pöhlein, Florian, Reiber, Lena, Risse-Buhl, Ute, Schramm, K.-W., Schmitt-Jansen, Mechthild, Schmitz, M., Strachauer, Ulrike, von Tümpling, Wolf, Weber, N., Wild, Romy, Wolf, Christine, Brauns, Mario, Weitere, Markus, Altenburger, Rolf, Anlanger, Christine, Baborowski, Martina, Bärlund, Ilona, Beckers, Liza-Marie, Borchardt, Dietrich, Brack, Werner, Brase, L., Busch, Wibke, Chatzinotas, Antonis, Deutschmann, B., Eligehausen, Jens, Frank, Karin, Graeber, Daniel, Griebler, C., Hagemann, Jeske, Herzsprung, Peter, Hollert, H., Inostroza, Pedro, Jäger, Christoph, Kallies, Rene, Kamjunke, Norbert, Karrasch, Bernhard, Kaschuba, S., Kaus, Andrew, Klauer, Bernd, Knöller, Kay, Koschorreck, Matthias, Krauss, Martin, Kunz, Julia Vanessa, Kurz, Marie, Liess, Matthias, Mages, Margarete, Müller, Christin, Muschket, Matthias, Musolff, Andreas, Norf, Helge, Pöhlein, Florian, Reiber, Lena, Risse-Buhl, Ute, Schramm, K.-W., Schmitt-Jansen, Mechthild, Schmitz, M., Strachauer, Ulrike, von Tümpling, Wolf, Weber, N., Wild, Romy, Wolf, Christine, and Brauns, Mario

Abstract

Meeting ecological and water quality standards in lotic ecosystems is often failed due to multiple stressors. However, disentangling stressor effects and identifying relevant stressor-effect-relationships in complex environmental settings remain major challenges. By combining state-of-the-art methods from ecotoxicology and aquatic ecosystem analysis, we aimed here to disentangle the effects of multiple chemical and non-chemical stressors along a longitudinal land use gradient in a third-order river in Germany. We distinguished and evaluated four dominant stressor categories along this gradient: (1) Hydromorphological alterations: Flow diversity and substrate diversity correlated with the EU-Water Framework Directive based indicators for the quality elements macroinvertebrates, which deteriorated at the transition from near-natural reference sites to urban sites. (2) Elevated nutrient levels and eutrophication: Low to moderate nutrient concentrations together with complete canopy cover at the reference sites correlated with low densities of benthic algae (biofilms). We found no more systematic relation of algal density with nutrient concentrations at the downstream sites, suggesting that limiting concentrations are exceeded already at moderate nutrient concentrations and reduced shading by riparian vegetation. (3) Elevated organic matter levels: Wastewater treatment plants (WWTP) and stormwater drainage systems were the primary sources of bioavailable dissolved organic carbon. Consequently, planktonic bacterial production and especially extracellular enzyme activity increased downstream of those effluents showing local peaks. (4) Micropollutants and toxicity-related stress: WWTPs were the predominant source of toxic stress, resulting in a rapid increase of the toxicity for invertebrates and algae within only one order of magnitude below the acute toxic levels. This toxicity correlates negatively with the contribution of invertebrate species being sensitive towards pe

Published
2020

17. Determination of transformation products of per- and polyfluoroalkyl substances at trace levels in agricultural plants

Author

Muschket, Matthias, Keltsch, Nils, Paschke, Heidrun, Reemtsma, Thorsten, Berger, Urs, Muschket, Matthias, Keltsch, Nils, Paschke, Heidrun, Reemtsma, Thorsten, and Berger, Urs

Abstract

Per- and polyfluoroalkyl substances (PFASs) are ubiquitous in the environment. However, only a limited number of predominantly persistent perfluoroalkyl acids (PFAAs) have been analyzed in edible plants so far. We present a generic trace analytical method that allows for quantification of 16 intermediate fluorotelomer alcohol (FTOH)- or perfluoroalkane sulfonamidoethanol (FASE)-based transformation products as well as 18 PFAAs in plants. Additionally, 36 suspected intermediate PFAS transformation products were qualitatively analyzed. The ultrasound-assisted solid-liquid extraction of wheat and maize grain, maize leaves, Jerusalem artichoke and ryegrass (1-5 g plant sample intake) was followed by a clean-up with dispersive solid-phase extraction using graphitized carbon adsorbent (5-10 mg per sample) and chemical analysis by reversed phase liquid chromatography-tandem mass spectrometry. The method was based on matrix matched and extracted calibrations (MMEC) and displayed good precision with relative standard deviations in triplicate analyses typically below 15% for all quantified analytes and matrices. An average deviation of 12% between quantified concentrations obtained by MMEC and a method based on isotopically labelled internal standards underlines the good trueness of the method. The method quantification limits for the majority of analytes in all plant samples were in the low ng/kg concentration range. Plant matrices were analyzed from crops grown on agricultural fields that have been contaminated with PFASs. FTOH- and/or FASE-based intermediate transformation products were detected in all samples with N-ethyl perfluorooctane sulfonamidoacetic acid (EtFOSAA) and perfluorooctane sulfonamide (FOSA) as the prevailing compounds in concentrations up to several hundred ng/kg in maize leaves. The 9:3 Acid (a transformation product of 10:2 FTOH) was tentatively identified. In accordance with these findings, the final degradation products perfluorooctane sulfonic acid

Published
2020

19. Effect-directed identification and fate analysis of potent antiandrogenic coumarin derivatives in a central European river

Author

Muschket, Matthias, Hollert, Henner, and Brack, Werner

Subjects
Antiandrogenicity, ddc:570, Effect-directed analysis, Coumarin, surface water, Fractionation, Endocrine disrupting chemicals
Abstract

Dissertation, RWTH Aachen University, 2018; Aachen 1 Online-Ressource (xxi, 208 Seiten) : Illustrationen, Diagramme (2018). = Dissertation, RWTH Aachen University, 2018, Surface waters are adversely affected by the discharge of wastewater that is containing numerous anthropogenic micropollutants. In consequence, endocrine disrupting effects like androgenicity and antiandrogenicity are frequently observed in the aquatic environment. Even if a large list of androgen axis disruptors is available, linking of adverse effects to responsible chemicals is hampered by a great share of this compound group, which is remaining unknown. Structure elucidation of these “unknowns” in environmental mixtures of typically thousands of compounds is extremely challenging even despite powerful tools like effect-directed analysis (EDA) are available. In this thesis, a novel, multidimensional fractionation approach was developed to support EDA of surface waters with endocrine disrupting activity. In chapter 2, four reversed phases were selected with a focus on the separation of androgens and antiandrogens. To this end, a representative mixture of 39 endocrine disrupting compounds (EDCs) was separated on a set of 17 columns with widely differing bond chemistries. After exclusion of columns with poor peak shapes and chromatographic resolution those stationary phases displaying the highest degree of orthogonal separation selectivity for EDCs were depicted using principal component analysis and Spearman rank correlation: aminopropyl-, octadecyl-, and pyrenyl ethyl silica phase. Additionally, a pentafluorophenyl silica phase was chosen due to promising results reported in the literature. A surface water sample with antiandrogenic activity was fractionated in parallel on the four selected columns. The resulting coverage of the virtual two-dimensional separation space with non-target peaks confirmed the high degree of orthogonality of the selected stationary phases. Besides, the separation of co-eluting isobaric compounds led to a 4.8fold increase of the number of detected peaks. Consequently, the fractionation system is facilitating the chemical identification of organic micropollutants by chemical target, suspect and non-target screening using high resolution mass spectrometry. In chapter 3, the established fractionation approach was applied to minimize the complexity of a surface water sample collected close to the effluent of a waste water treatment plant in the river Holtemme in Germany. In concert with a miniaturized luciferase reporter gene cell-based anti-AR-CALUX assay and LC-HRMS/MS non-target screening the highly potent antiandrogen 4-methyl-7-diethylaminocoumarin (C47), as well as the two less active derivatives 4-methyl-7-ethylaminocoumarin (C47T1) and 4-methyl-7-aminocoumarin (C47T2) were identified. The measured in vitro effect was quantitatively confirming C47 as the major cause of antiandrogenicity. Furthermore the antiandrogenic activity of C47 was also observed in vivo in spiggin-gfp Medaka already at the concentration equal to the concentration in the non-concentrated water extract. The longitudinal and temporal distribution of C47 and its derivatives along the whole river stretch was investigated in chapter 4. A constant exposure of the aquatic ecosystem by the three antiandrogens was observed at all sites downstream of the wastewater treatment plant of Silstedt, which was identified as the continuous source that is releasing C47, C47T1 and C47T2 in the gram per day range. Moreover, all compounds were detected in sediment and biota represented by the ubiquitous species Gammarus pulex. In this context, an experimental evaluation did not confirm typically proposed hydrophobic interaction to organic carbon as the driving force of partitioning into sediment but suggested cation binding of these aromatic amines to sediment. Finally, the coumarin derivatives were assessed as persistent as C47 is solely partially degraded to the less antiandrogenic potent C47T1 and C47T2 in the WWTP while a further attenuation of the compounds within the river was solely attributed to dilution by groundwater inflow., Published by Aachen

Published
2018

20. Effect-directed analysis supporting monitoring of aquatic environments — An in-depth overview

Author

Brack, Werner, Ait-Aissa, S., Burgess, R.M., Busch, Wibke, Creusot, N., Di Paolo, C., Escher, Beate, Hewitt, L.M., Hilscherova, K., Hollender, J., Hollert, H., Jonker, W., Kool, J., Lamoree, M., Muschket, Matthias, Neumann, S., Rostkowski, P., Ruttkies, C., Schollee, J., Schymanski, E.L., Schulze, Tobias, Seiler, T.-B., Tindall, A.J., De Aragão Umbuzeiro, G., Vrana, B., Krauss, Martin, Brack, Werner, Ait-Aissa, S., Burgess, R.M., Busch, Wibke, Creusot, N., Di Paolo, C., Escher, Beate, Hewitt, L.M., Hilscherova, K., Hollender, J., Hollert, H., Jonker, W., Kool, J., Lamoree, M., Muschket, Matthias, Neumann, S., Rostkowski, P., Ruttkies, C., Schollee, J., Schymanski, E.L., Schulze, Tobias, Seiler, T.-B., Tindall, A.J., De Aragão Umbuzeiro, G., Vrana, B., and Krauss, Martin

Abstract

Aquatic environments are often contaminated with complex mixtures of chemicals that may pose a risk to ecosystems and human health. This contamination cannot be addressed with target analysis alone but tools are required to reduce this complexity and identify those chemicals that might cause adverse effects. Effect-directed analysis (EDA) is designed to meet this challenge and faces increasing interest in water and sediment quality monitoring. Thus, the present paper summarizes current experience with the EDA approach and the tools required, and provides practical advice on their application. The paper highlights the need for proper problem formulation and gives general advice for study design. As the EDA approach is directed by toxicity, basic principles for the selection of bioassays are given as well as a comprehensive compilation of appropriate assays, including their strengths and weaknesses. A specific focus is given to strategies for sampling, extraction and bioassay dosing since they strongly impact prioritization of toxicants in EDA. Reduction of sample complexity mainly relies on fractionation procedures, which are discussed in this paper, including quality assurance and quality control. Automated combinations of fractionation, biotesting and chemical analysis using so-called hyphenated tools can enhance the throughput and might reduce the risk of artifacts in laboratory work. The key to determining the chemical structures causing effects is analytical toxicant identification. The latest approaches, tools, software and databases for target-, suspect and non-target screening as well as unknown identification are discussed together with analytical and toxicological confirmation approaches. A better understanding of optimal use and combination of EDA tools will help to design efficient and successful toxicant identification studies in the context of quality monitoring in multiply stressed environments.

Published
2016

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