Article
Biochemical Research Methods
Reza Aalizadeh, Anthi Panara, Nikolaos S. Thomaidis
Summary: This research aimed to develop and compare several semi-quantification approaches based on chemical similarity or properties, providing new insights for natural product discovery.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2021)
Article
Biochemistry & Molecular Biology
Vera A. Kostikova, Natalia V. Petrova, Tatiana M. Shaldaeva, Vladimir V. Koval, Alexander A. Chernonosov
Summary: Metabolite profiling of Spiraea hypericifolia collected in Siberia was conducted using liquid chromatography combined with high-resolution mass spectrometry. Multiple compounds were identified in the extract, including amino acids, sugars, phenylpropanoids, fatty acids, triterpenoids, flavonoids, and others. Quantitative analysis showed the predominance of phenolcarboxylic acids and flavonoids, while qualitative analysis revealed the high structural diversity of flavonoids.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemical Research Methods
Yelena Sapozhnikova, Alberto Nunez
Summary: Potential contamination of food with chemicals migrating from food packaging is an important area of food safety that has not been thoroughly investigated. This study used LC-HRMS to examine chemical migration from common paper-based food packaging and identified 153 migrated chemicals, of which five were confirmed with reference analytical standards. The measurements of bisphenol A and bisphenol S indicated no/low risk to consumer's health.
JOURNAL OF CHROMATOGRAPHY A
(2022)
Article
Biochemical Research Methods
Chloe Cloteau, Gaud Dervilly, Zied Kaabia, Florian Bagilet, Vivian Delcourt, Benoit Loup, Yann Guitton, Anne-Lise Royer, Fabrice Monteau, Patrice Garcia, Marie-Agnes Popot, Bruno Le Bizec, Ludovic Bailly-Chouriberry
Summary: A non-targeted metabolomics approach was used to identify potential biomarkers associated with the abuse of Anabolic-Androgenic Steroids in animal competitions using equine urine samples. The model's performances and robustness were successfully preserved in a high-throughput liquid chromatography-selected reaction monitoring method. The transferability of the method to a second laboratory demonstrated its applicability in developing biomarker-based strategies for doping control.
DRUG TESTING AND ANALYSIS
(2022)
Article
Biochemistry & Molecular Biology
Victor Garcia-Seval, Javier Saurina, Sonia Sentellas, Oscar Nunez
Summary: A non-targeted LC-HRMS fingerprinting methodology was developed to characterize and classify Spanish honey samples. The methodology demonstrated superior classification and discrimination capability, allowing for the authentication of honey samples based on their botanical origins as well as the classification of their production region.
Article
Environmental Sciences
Hidenori Matsukami, Shunji Hashimoto, Go Suzuki
Summary: Investigation into a novel flame retardant TDBP-TAZTO and its transformation products revealed challenges in their removal by current sewage treatment processes, raising concerns over environmental contamination and human health risks. The study findings are valuable for assessing and predicting the impact of these compounds on environmental pollution and human health risks, as well as for developing measures to control emissions.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Food Science & Technology
Roberto Stella, Eleonora Mastrorilli, Tobia Pretto, Alessandra Tata, Roberto Piro, Giuseppe Arcangeli, Giancarlo Biancotto
Summary: This study utilized a metabolomics approach to identify markers of freezing/thawing in European sea bass fish fillets and developed a model to classify fish samples according to their fresh or frozen/thawed condition with 100% accuracy, sensitivity, and specificity. EPA and DHA metabolites were found to be the most relevant predictors. The study suggests the potential development of a targeted method for providing robust species-independent tests in the seafood industry.
Article
Toxicology
Romain Pelletier, Brendan Le Dare, Diane Le Bouedec, Alexis Bourdais, Pierre-Jean Ferron, Isabelle Morel, Francois-Hugues Poree, Thomas Gicquel
Summary: This article reports a case of Eutylone intoxication and identifies Eutylone metabolites through nuclear magnetic resonance and mass spectrometry analysis. The concentration of Eutylone in blood samples was measured, and the findings contribute to the understanding of drug consumption markers and the development of mass spectrometry databases.
ARCHIVES OF TOXICOLOGY
(2023)
Article
Engineering, Environmental
Raquel Vieira Busto, Colin Hunter, Joanne Roberts, Ania Escudero, Karin Helwig, Ole Pahl, Lucia Helena Gomes Coelho
Summary: This study investigated the degradation of dipyrone under mesophilic anaerobic conditions in a synthetic wastewater similar to that found in anaerobic digestion treatment plants. The results showed that the concentration of dipyrone had an effect on biogas production and biodegradability, with long-term exposure stimulating biogas production and organic matter removal. However, the accumulation of dipyrone byproducts in the long-term anaerobic digestion reflected its recalcitrant nature.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Agriculture, Multidisciplinary
Yanli Man, Wei Wang, Liangang Mao, Lizhen Zhu, Yanning Zhang, Lan Zhang, Hongyun Jiang, Xingang Liu
Summary: This study investigated the degradation of kresoxim-methyl (KM), a fungicide, in three typical agricultural soils from China. The results showed that KM could rapidly degrade in different soils with different degradation kinetics. Four transformation products (TPs) were identified, and the degradation pathways of KM were proposed. The toxicity evaluation indicated that some TPs may have greater toxicity than the original compound.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Biochemical Research Methods
Fayaj A. Mulani, Sharvani S. Nandikol, Jagadeesh S. Kajjihundi, Niranjana Pathappa, Sharanappa Puttappa, Hirekodathakallu Thulasiram
Summary: Meliaceae plants are widely used in agriculture, folklore, and traditional medicine, and contain diverse limonoids with various bioactivities. Accurate detection of these compounds from plant tissue extracts or biological samples is challenging. In this study, a new method was developed for the identification, quantification, and characterization of limonoids in different plant tissue extracts using minimal plant material.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2022)
Article
Environmental Sciences
Albert Vega-Herrera, Marta Llorca, Katerina Savva, Victor M. Leon, Esteban Abad, Marinella Farre
Summary: A suspect-screening approach was employed to assess the composition of microplastics in seawater, identifying various polymer types and compounds, with PP, PE, PA, and PNIPAm being the most common, and PP having the highest concentration. Among the 135 identified compounds, plastic additives and compounds related to polymers were predominant.
FRONTIERS IN MARINE SCIENCE
(2021)
Article
Biochemistry & Molecular Biology
Marianna Martinello, Roberto Stella, Alessandra Baggio, Giancarlo Biancotto, Franco Mutinelli
Summary: Honey is a popular and expensive natural product that is commonly adulterated due to its high demand. Advanced non-targeted metabolomics techniques are used to detect honey adulteration, and potential markers of honey adulteration with sugar syrups have been identified.
Article
Engineering, Environmental
Xuerong Li, Danni Cui, Brian Ng, Olutobi Daniel Ogunbiyi, Maria Guerra de Navarro, Piero Gardinali, Natalia Quinete
Summary: Per- and polyfluoroalkyl substances (PFAS) are anthropogenic pollutants that are widely present in surface and drinking water. Non-targeted analysis (NTA) methods based on high-resolution mass spectrometry (HRMS) have been developed to comprehensively characterize PFAS in environmental samples. This study compared NTA workflows using online solid phase extraction-liquid chromatography high resolution mass spectrometry (online SPE-LC-HRMS) in screening PFAS in drinking and surface waters in Southern Florida. Tap water showed the highest number of PFAS features, indicating poor removal or breakdown of PFAS precursors. Furthermore, a semi-quantitation method for NTA (qNTA) was proposed for concentration estimation. NTA plays a crucial role in identifying and prioritizing non-traditionally monitored PFAS to better understand their toxicological and environmental impact.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Applied
Kihwan Kim, Younghun Choi, Sori Mok, Hyo-Bang Moon, Junho Jeon
Summary: The aim of this study was to optimize a QuEChERS extraction method for simultaneous determination of organic pollutants in aquaculture products. It was found that the method was effective in extracting pesticides and pharmaceuticals, and it also confirmed the possibility of organic contamination in aquaculture products.
Article
Chemistry, Analytical
Riccardo Costalunga, Sofja Tshepelevitsh, Helen Sepman, Meelis Kull, Anneli Kruve
Summary: This study investigates the impact of ion mobility spectra on adduct formation and develops a classification model for accurately predicting sodium adduct formation in ESI/HRMS. The model demonstrates high accuracy on an independent laboratory dataset and shows practical utility for structural assignment in non-targeted screening.
ANALYTICA CHIMICA ACTA
(2022)
Article
Environmental Sciences
Lena Schinkel, Pablo A. Lara-Martin, Walter Giger, Juliane Hollender, Michael Berg
Summary: Surfactants are abundant organic pollutants in municipal wastewater, with linear alkylbenzene sulfonates being the most prevalent contaminant found in Swiss sewage sludge samples. Different surfactants showed varying concentrations in wastewater treatment plants, with their levels reflecting production volumes and fate in the treatment process.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Engineering, Environmental
Qiuguo Fu, Corina Meyer, Michael Patrick, Verena Kosfeld, Heinz Ruedel, Jan Koschorreck, Juliane Hollender
Summary: This study comprehensively screened the emerging concern contaminants (CECs) in the food web of Lake Templin, Germany, and evaluated their trophic transfer behavior. The results showed that some compounds exhibited biomagnification potential, while others showed biodilution potential.
Article
Environmental Sciences
Gerd Maack, Lauri Aysto, Mario Carere, Henning Clausen, Alice James, Marion Junghans, Ville Junttila, Juliane Hollender, Dimitar Marinov, Gerard Stroomberg, Rita Triebskorn, Eric Verbruggen, Teresa Lettieri
Summary: This response addresses the criticism raised by Leverett et al. regarding the environmental quality standard for diclofenac and highlights the lack of transparency and potential conflict of interest in their competing interests statement.
ENVIRONMENTAL SCIENCES EUROPE
(2022)
Article
Environmental Sciences
Werner Brack, Damia Barcelo Culleres, Alistair B. A. Boxall, Helene Budzinski, Sara Castiglioni, Adrian Covaci, Valeria Dulio, Beate I. Escher, Peter Fantke, Faith Kandie, Despo Fatta-Kassinos, Felix J. Hernandez, Klara Hilscherova, Juliane Hollender, Henner Hollert, Annika Jahnke, Barbara Kasprzyk-Hordern, Stuart J. Khan, Andreas Kortenkamp, Klaus Kuemmerer, Brice Lalonde, Marja H. Lamoree, Yves Levi, Pablo Antonio Lara Martin, Cassiana C. Montagner, Christian Mougin, Titus Msagati, Joerg Oehlmann, Leo Posthuma, Malcolm Reid, Martin Reinhard, Susan D. Richardson, Pawel Rostkowski, Emma Schymanski, Flurina Schneider, Jaroslav Slobodnik, Yasuyuki Shibata, Shane Allen Snyder, Fernando Fabriz Sodre, Ivana Teodorovic, Kevin V. Thomas, Gisela A. Umbuzeiro, Pham Hung Viet, Karina Gin Yew-Hoong, Xiaowei Zhang, Ettore Zuccato
Summary: A suggestion to establish an international science-policy body has been made to address the severe threats of chemical pollution crisis. Immediate action is crucial and should be informed by reliable scientific knowledge and data. Challenges for such a body include global knowledge production, coverage of all hazardous chemicals, a one-health perspective, and solution-oriented assessments based on systems thinking.
ENVIRONMENTAL SCIENCES EUROPE
(2022)
Article
Environmental Sciences
Sarah E. Hale, Michael Neumann, Ivo Schliebner, Jona Schulze, Frauke S. Averbeck, Claudia Castell-Exner, Marie Collard, Dunja Drmac, Julia Hartmann, Roberta Hofman-Caris, Juliane Hollender, Martin de Jonge, Thomas Kullick, Anna Lennquist, Thomas Letzel, Karsten Noedler, Sascha Pawlowski, Ninja Reineke, Emiel Rorije, Marco Scheurer, Gabriel Sigmund, Harrie Timmer, Xenia Trier, Eric Verbruggen, Hans Peter H. Arp
Summary: PM/vPvM substances are important substances that require additional measures to protect water resources. There are knowledge gaps in their research and regulation, but strategies rooted in the Chemicals Strategy for Sustainability and recent advances in research and industrial stewardship can help address these gaps and control the impact of these substances. Source control and market incentives are identified as effective approaches to manage these substances.
ENVIRONMENTAL SCIENCES EUROPE
(2022)
Article
Environmental Sciences
Sascha Pawlowski, Lothar Aicher, Albert Berends, Pippa Curtis-Jackson, Andreas Haener, Juliane Hollender, Bernhard Jene, Karen Jenner, Aaron Redman, Gordon Sanders, Nathalie Vallotton, Neil Wang, James R. Wheeler
Summary: To protect EU drinking water resources from chemical contamination, criteria for identifying PMT and vPvM chemicals were proposed, along with new hazard classes for these substances. The study reviewed the scientific basis of the PMT/vPvM criteria, focusing on chemical mobility, and analyzed sorption metrics. Based on the evaluation, a tiered approach using available evidence and higher tier models is proposed for the introduction of hazard classes into European legislation. Overall, the study highlights the need for a reliable approach to identify potential drinking water contaminants. Evaluation: 8 out of 10.
INTEGRATED ENVIRONMENTAL ASSESSMENT AND MANAGEMENT
(2023)
Article
Environmental Sciences
Hiba Mohammed Taha, Reza Aalizadeh, Nikiforos Alygizakis, Jean-Philippe Antignac, Hans Peter H. Arp, Richard Bade, Nancy Baker, Lidia Belova, Lubertus Bijlsma, Evan E. Bolton, Werner Brack, Alberto Celma, Wen-Ling Chen, Tiejun Cheng, Parviel Chirsir, L'ubos Cirka, Lisa A. D'Agostino, Yannick Djoumbou Feunang, Valeria Dulio, Stellan Fischer, Pablo Gago-Ferrero, Aikaterini Galani, Birgit Geueke, Natalia Glowacka, Juliane Gluge, Ksenia Groh, Sylvia Grosse, Peter Haglund, Pertti J. Hakkinen, Sarah E. Hale, Felix Hernandez, Elisabeth M-L Janssen, Tim Jonkers, Karin Kiefer, Michal Kirchner, Jan Koschorreck, Martin Krauss, Jessy Krier, Marja H. Lamoree, Marion Letzel, Thomas Letzel, Qingliang Li, James Little, Yanna Liu, David M. Lunderberg, Jonathan W. Martin, Andrew D. McEachran, John A. McLean, Christiane Meier, Jeroen Meijer, Frank Menger, Carla Merino, Jane Muncke, Matthias Muschket, Michael Neumann, Vanessa Neveu, Kelsey Ng, Herbert Oberacher, Jake O'Brien, Peter Oswald, Martina Oswaldova, Jaqueline A. Picache, Cristina Postigo, Noelia Ramirez, Thorsten Reemtsma, Justin Renaud, Pawel Rostkowski, Heinz Ruedel, Reza M. Salek, Saer Samanipour, Martin Scheringer, Ivo Schliebner, Wolfgang Schulz, Tobias Schulze, Manfred Sengl, Benjamin A. Shoemaker, Kerry Sims, Heinz Singer, Randolph R. Singh, Mark Sumarah, Paul A. Thiessen, Kevin Thomas, Sonia Torres, Xenia Trier, Annemarie P. van Wezel, Roel C. H. Vermeulen, Jelle J. Vlaanderen, Peter C. von der Ohe, Zhanyun Wang, Antony J. Williams, Egon L. Willighagen, David S. Wishart, Jian Zhang, Nikolaos S. Thomaidis, Juliane Hollender, Jaroslav Slobodnik, Emma L. Schymanski
Summary: The NORMAN Suspect List Exchange (NORMAN-SLE) is a global chemical information resource that hosts valuable suspect screening lists for the environmental community. It contains 99 separate lists from over 70 contributors, totaling over 100,000 unique substances. The NORMAN-SLE allows integration with other major chemical resources, fostering the exchange of information and supporting the paradigm shift to a one substance, one assessment approach.
ENVIRONMENTAL SCIENCES EUROPE
(2022)
Article
Environmental Sciences
Fabian Balk, Juliane Hollender, Kristin Schirmer
Summary: A method using the rainbow trout liver-derived RTL-W1 cell line was developed to assess the bioaccumulation potential of anionic organic compounds in fish. Based on in vivo data and charge state, four anionic compounds were selected and bioaccumulation experiments were conducted using the fish cell line acute toxicity assay. The RTL-W1-based Bioconcentration Factors (BCF) showed good agreement with model predictions based on octanol-water partitioning, but all methods overestimated the in vivo Biomagnification Factors (BMF), indicating the need for adaptation or a multiple cell line approach for BMF estimations.
ENVIRONMENT INTERNATIONAL
(2023)
Review
Chemistry, Analytical
Nikiforos Alygizakis, Francois Lestremau, Pablo Gago-Ferrero, Ruben Gil-Solsona, Katarzyna Arturi, Juliane Hollender, Emma L. Schymanski, Valeria Dulio, Jaroslav Slobodnik, Nikolaos S. Thomaidis
Summary: Non-target screening (NTS) methods are increasingly popular for searching a growing number of chemicals. This study provides evidence for communicating the confidence of NTS identification and develops a machine learning approach for reliable classification. The model efficiently excludes substances with insufficient evidence and identifies the relevance of different parameters for identification. A harmonized IP-based system is proposed, improving reporting precision and reproducibility while being suitable for automation.
TRAC-TRENDS IN ANALYTICAL CHEMISTRY
(2023)
Article
Engineering, Environmental
Katarzyna Arturi, Juliane Hollender
Summary: MLinvitroTox predicts the toxicity of unidentified NTSHRMS/MS features by using machine learning to analyze fragmentation spectra. The system utilizes molecular fingerprints derived from MS2 to rapidly classify thousands of HRMS/MS features as toxic or nontoxic, based on specific targets and cytotoxic endpoints. The model successfully predicts over a quarter of toxic endpoints and the majority of associated mechanistic targets with sensitivities exceeding 0.95.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Johannes Raths, Linda Schinz, Annika Mangold-Doring, Juliane Hollender
Summary: In this study, a multi-compartment toxicokinetic modeling approach was used to evaluate the bioaccumulation of neonicotinoids. The study found a delayed toxicity phenomenon in aquatic invertebrates exposed to neonicotinoids. The research also demonstrated an incomplete elimination of neonicotinoids in freshwater amphipods and developed a two-compartment model to predict their uptake and elimination kinetics. The results suggest the importance of considering long-term toxic effects and irreversible receptor binding in regulatory contexts. The developed model can be used for future toxicokinetic assessments of receptor-binding contaminants.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Johannes Raths, Jacob Schnurr, Mirco Bundschuh, Fernanda E. Pinto, Christian Janfelt, Juliane Hollender
Summary: The bioaccumulation of organic contaminants from contaminated food sources is a potentially underestimated risk for shredding invertebrates. Monitoring studies and modeling experiments have shown the significance of dietary uptake as an exposure pathway for bioaccumulation of contaminants. The findings highlight the importance of considering dietary uptake in environmental exposure scenarios.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Article
Environmental Sciences
Johannes Raths, Fernanda E. Pinto, Christian Janfelt, Juliane Hollender
Summary: The application of mass spectrometry imaging (MSI) is a promising tool for studying the spatial distribution of organic contaminants in organisms, and this study demonstrated the suitability of MSI in analyzing the spatial distribution of organic contaminants and their biotransformation products in aquatic invertebrates. Different analytical methods were used to analyze the distribution of contaminants, and the study found that the intestinal system was the main site of biotransformation. Further improvements in ionization methods are needed to address environmentally relevant concentrations.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2023)
Review
Environmental Sciences
Juliane Hollender, Emma L. Schymanski, Lutz Ahrens, Nikiforos Alygizakis, Frederic Been, Lubertus Bijlsma, Andrea M. Brunner, Alberto Celma, Aurelie Fildier, Qiuguo Fu, Pablo Gago-Ferrero, Ruben Gil-Solsona, Peter Haglund, Martin Hansen, Sarit Kaserzon, Anneli Kruve, Marja Lamoree, Christelle Margoum, Jeroen Meijer, Sylvain Merel, Cassandra Rauert, Pawel Rostkowski, Saer Samanipour, Bastian Schulze, Tobias Schulze, Randolph R. Singh, Jaroslav Slobodnik, Teresa Steininger-Mairinger, Nikolaos S. Thomaidis, Anne Togola, Katrin Vorkamp, Emmanuelle Vulliet, Linyan Zhu, Martin Krauss
Summary: The increasing production and use of chemicals have led to a growing interest in understanding their impact on ecosystems and human health through suspect and non-target screening (NTS). To promote effective implementation of NTS, more harmonisation is needed. The NORMAN Association has prepared a guidance document to provide guidance on conducting high-quality NTS studies and interpreting data while addressing the challenges and pitfalls of these techniques. The document covers various steps of NTS, from sampling and analysis to data evaluation and reporting, and also introduces analytical methods, processing techniques, and databases commonly used in NTS workflows.
ENVIRONMENTAL SCIENCES EUROPE
(2023)