Article
Engineering, Environmental
Frank Menger, Gustaf Bostrom, Ove Jonsson, Lutz Ahrens, Karin Wiberg, Jenny Kreuger, Pablo Gago-Ferrero
Summary: This study developed a novel suspect screening approach to explore the presence of pesticides and their transformation products in the environment, successfully confirming multiple pesticide TPs. Integration of national monitoring data increased the number of prioritized compounds, and the presence of some TPs highlighted concerns related to environmental impacts.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Engineering, Environmental
Shuai Gong, Kefan Ren, Langjie Ye, Yirong Deng, Guanyong Su
Summary: Ninety-five soil samples were analyzed to identify different OPEs and OPE-like substances. A total of 26 OPEs or OPE-like substances were identified, with BPABDP being the most frequently detected. The study also discovered four novel OPE structures, one of which shared a similar backbone structure with a well-known OPE, TDTBPP. This research provides the most comprehensive suite of OPEs in soil samples reported so far.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Analytical
Wenzhe Zang, Ruchi Sharma, Maxwell Wei-Hao Li, Xudong Fan
Summary: Retention time drift caused by physical factors is common in chromatographic measurements. This study presents a method called retention time trajectory (RTT) matching that allows peak matching and identification without using mass spectrometry. The RTT method uses chromatographic retention times to identify peaks associated with a set of target compounds, without the need for mathematical warping or transformation. The experimentally characterized RTTs were used to develop an RTT hybridization method, enabling peak matching even with severe retention time drifts. Validation tests using gas chromatograms and fruit metabolomics datasets confirmed the effectiveness of the method.
Article
Environmental Sciences
Chao Feng, Qian Xu, Xinlei Qiu, Yu'e Jin, Jieyun Ji, Yuanjie Lin, Sunyang Le, Jianwen She, Dasheng Lu, Guoquan Wang
Summary: Computational QSAR models are preferred for retention time prediction in data mining of emerging environmental contaminants, with XGBoost, Random Forest, and lightGBM algorithms showing the best results on large-scale chemical descriptors.
Article
Environmental Sciences
Sarah A. Brecht, Xiang Kong, Damian Shea, Xin Rui Xia, Elizabeth Guthrie Nichols
Summary: Water scarcity increases the risk of irrigating food crops with wastewater, which may lead to potential dietary risks from organic chemical uptake. This study used high resolution mass spectrometry to assess the uptake of chemicals in soybean plants exposed to different irrigation sources. The results showed that wastewater-irrigated soybeans had the lowest levels of organic chemicals in plant tissues, but higher levels were found in the passive samplers.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Environmental Sciences
Naomi Reymond, Erik Emke, Thea Boucheron, Thomas ter Laak, Pim de Voogt, Pierre Esseiva, Frederic Been
Summary: This study used high-resolution mass spectrometry data to detect markers of MDMA and amphetamine production in wastewater samples from the Netherlands, identifying 28 potential production markers that could help detect waste in sewer systems.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Engineering, Environmental
Jingrun Hu, Yitao Lyu, Huan Chen, Si Li, Weiling Sun
Summary: Antibiotic transformation products (TPs) in wastewater treatment plants have been identified using a high-resolution mass spectrometry method. The study found 211 compounds, including 35 parent antibiotics and 176 TPs. The TPs were estimated to be more persistent, mobile, and toxic than their parent antibiotics. The tertiary treatment process reduced the concentrations and risks of antibiotic-related compounds.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Younghun Choi, Ji-Ho Lee, Kyunghyun Kim, Hyunsaing Mun, Naree Park, Junho Jeon
Summary: The study identified 72 substances, including 4 RRSs and 22 URSs, in effluents from water treatment plants in Gumi and Daegu, Korea. Benzotriazole and metformin were predominant in Gumi's effluents, while niflumic acid and tramadol were major components in Daegu's effluents. Priorities were given to telmisartan, PFOA, and cimetidine based on risk relevant parameters, but some priorities were area specific, reflecting differences in industry profiles and populations. Many of the identified substances were recognized as potential hazards, emphasizing the need for constant monitoring and management.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Chemistry, Analytical
Qiong Yang, Hongchao Ji, Hongmei Lu, Zhimin Zhang
Summary: This study demonstrates the potential of using graph neural networks to predict the retention time of small molecules, with the GNN-RT model outperforming other models in predicting accuracy.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Analytical
Reza Lotfi Khatoonabadi, Maryam Vosough, Lotta L. Hohrenk, Torsten C. Schmidt
Summary: This study utilized chemometrics-based methods to analyze pollution patterns in river water samples affected by wastewater treatment plants, demonstrating the importance of non-target screening and multivariate curve resolution techniques in improving our understanding of co-occurring pollutants in the environment and trends of contaminants of emerging concern (CECs) in water bodies.
MICROCHEMICAL JOURNAL
(2021)
Article
Environmental Sciences
Wenqing Liang, Xiaoxia Feng, Wenyuan Su, Laijin Zhong, Pengyang Li, Haotian Wang, Tingyu Li, Ting Ruan, Guibin Jiang
Summary: This study identified small-molecule agonists of the antioxidant response element (ARE) pathway in PM2.5 samples from urban Beijing. Polycyclic aromatic hydrocarbons (PAHs), pesticides, and phytochemicals were found to be the major contributors, with PAHs and organonitrogen pesticides accounting for the largest cumulative effect of ARE pathway activation. Synergistic interactions were observed when a combination of these prioritized chemicals was mixed at average concentrations. These findings highlight the importance of high-throughput chemical screening in identifying hazardous components in complex environmental samples and expanding knowledge about PM2.5-induced oxidative stress.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Biochemical Research Methods
Enelton Fagnani, Nicola Montemurro, Sandra Perez
Summary: This study investigates the degradation of pharmaceutical active compounds through photolysis simulation and utilizes different data acquisition strategies in mass spectrometry analysis to identify the photo-transformation products. Furthermore, an in-house library is created to provide reference information for freshwater samples analysis in impacted aquatic environments.
JOURNAL OF CHROMATOGRAPHY A
(2022)
Article
Engineering, Environmental
Tim J. H. Jonkers, Jeroen Meijer, Jelle J. Vlaanderen, Roel C. H. Vermeulen, Corine J. Houtman, Timo Hamers, Marja H. Lamoree
Summary: Effect-directed analysis (EDA) is used to detect bioactive chemicals of emerging concern (CECs) by combining toxicity testing and high-resolution mass spectrometry (HRMS). In this study, a workflow incorporating state-of-the-art identification approaches was proposed for the high-throughput screening of CECs in environmental and human samples. The workflow prioritized and identified chemical features related to bioactive fractions, with confidence levels improved using in silico software tools. This workflow paves the way for routine identification of CECs in a high-throughput manner.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Environmental Sciences
Melanie L. Hedgespeth, James P. McCord, Katherine A. Phillips, Mark J. Strynar, Damian Shea, Elizabeth Guthrie Nichols
Summary: This study compared the changes in chemical composition of a land treatment system after Hurricane Florence at different time periods, demonstrating the system's functional and hydrological robustness to extreme storm events and its ability to dilute upstream chemical reservoirs for downstream receiving waters.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Chemistry, Multidisciplinary
Jim Boelrijk, Denice van Herwerden, Bernd Ensing, Patrick Forre, Saer Samanipour
Summary: Non-target analysis combined with liquid chromatography high resolution mass spectrometry is a comprehensive strategy for detecting and identifying chemicals in complex samples. However, many compounds remain unidentified due to data complexity and limited chemical structures in databases. This study developed a machine learning algorithm to predict retention index values for unknown chemicals based on their fragmentation pattern, achieving comparable accuracy to conventional descriptor-based models.
JOURNAL OF CHEMINFORMATICS
(2023)
Article
Environmental Sciences
Georgios Gkotsis, Maria-Christina Nika, Antonia Athanasopoulou, Konstantinos Vasilatos, Nikiforos Alygizakis, Martin Boschert, Raphaela Osterauer, Kai-Achim Hoepker, Nikolaos S. Thomaidis
Summary: This study analyzed 26 eggs of 4 bird species collected in Germany, and identified 58 different chemical pollutants, including plant protection products, per- and polyfluoroalkyl substances, medicinal products, and their transformation products. Additional 50 substances were also identified through suspect screening workflows, mainly compounds of industrial use. The results highlight the use of raptors as indicators for biomonitoring studies to assess environmental pollution in the terrestrial ecosystem.
Article
Genetics & Heredity
Jovana Jovanovic Maric, Stoimir Kolarevic, Jelena Dordevic, Karolina Sunjog, Ivan Nikolic, Ana Maric, Marija Ilic, Predrag Simonovic, Nikiforos Alygizakis, Kelsey Ng, Peter Oswald, Jaroslav Slobodnik, Bojana Zegura, Branka Vukovic-Gacic, Momir Paunovic, Margareta Kracun-Kolarevic
Summary: This study demonstrates the importance of employing a complex weight-of-evidence approach in environmental studies to accurately assess the impact of pollution on ecological systems. The use of multiple lines of evidence ensures that the full extent of pollution effects is considered.
Article
Biochemical Research Methods
Lorenzo Favilli, Corey M. Griffith, Emma L. Schymanski, Carole L. Linster
Summary: Identifying metabolites in model organisms is critical for understanding biology. Stable isotope labelling is a useful strategy for distinguishing biologically relevant features from background signals. Researchers developed a high-throughput metabolomics approach using stable isotope labelling, resulting in the successful annotation of 198 metabolites.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
(2023)
Article
Environmental Sciences
Shinji Ozaki, Paola Movalli, Alessandra Cincinelli, Nikiforos Alygizakis, Alexander Badry, Jacqueline S. Chaplow, Daniela Classen, Rene W. R. J. Dekker, Beverley Dodd, Guy Duke, Jan Koschorreck, M. Gloria Pereira, Elaine Potter, Jaroslav Slobodnik, Sarah Thacker, Nikolaos S. Thomaidis, Gabriele Treu, Lee Walker
Summary: This study measured the concentrations of 14 trace elements in the livers of common buzzards collected in the UK from 2001 to 2019 and examined whether concentrations changed over time. The study found that most buzzards had lower hepatic concentrations of harmful elements compared to the biological significance level. Certain elements showed marked seasonal variation within years, and lead consistently increased over time while strontium showed a decreasing trend. The concentrations of cadmium, mercury, and chromium increased with age, and selenium and chromium were influenced by sex. Arsenic and chromium concentrations also varied between regions. Overall, there was a low risk of harmful effects of most elements in the buzzards.
ENVIRONMENTAL POLLUTION
(2023)
Article
Engineering, Environmental
Loic Maurer, Eric Carmona, Oliver Machate, Tobias Schulze, Martin Krauss, Werner Brack
Summary: The study assessed the contamination and risk of snow melt in Leipzig by analyzing snow samples and wastewater samples. Various pollutants, including traffic-related compounds and toxic substances for fish, were detected. The wastewater treatment plant was able to remove some pollutants, but others still persisted.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Cardiac & Cardiovascular Systems
Georgia Vogiatzi, George Lazaros, Evangelos Oikonomou, Marios Kostakis, Zacharenia Kypritidou, Evangelia Christoforatou, Panagiotis Theofilis, Ariadne Argyraki, Nikolaos Thomaidis, Dimitris Tousoulis
Summary: This study investigated the effects of drinking water hardness on carotid atherosclerotic burden and arterial stiffness. The results showed that individuals living in areas with lower water hardness had lower risk of carotid atherosclerotic burden and plaque formation. However, the association with arterial stiffness remains uncertain and further research is needed.
HELLENIC JOURNAL OF CARDIOLOGY
(2023)
Article
Engineering, Civil
Clarissa Glaser, Beate I. Escher, Michelle Engelhardt, Yuyuan Liu, Martin Krauss, Maria Konig, Rita Schlichting, Christiane Zarfl, Stephanie Spahr
Summary: Storm events result in the movement of particles and organic contaminants in rivers, posing a risk to river ecosystems. Assessing the total loads of particle-bound and dissolved contaminants during rain events is challenging due to multiple contamination sources. In this study, cytotoxicity was used as a proxy to evaluate the transport of organic contaminant mixtures in different forms. Samples were collected during storm events in the Ammer River, and the results showed a linear correlation between total suspended solids (TSS) and cytotoxicity. A threshold value of 0.5 g L-1 TSS was derived to indicate the significance of particle-facilitated contaminant transport.
JOURNAL OF HYDROLOGY
(2023)
Article
Chemistry, Multidisciplinary
Evangelos G. Gemenetzis, Nikiforos A. Alygizakis
Summary: An HPLC method with a UV detector was developed to determine the DEHP phthalate ester in Ouzo alcoholic beverage. Phthalate esters are added to plastic packaging for food and beverages, leading to the migration of phthalate residues into the product. The method involves sample extraction with hexane and phthalates separation by HPLC, which was validated for various parameters.
APPLIED SCIENCES-BASEL
(2023)
Article
Environmental Sciences
Liza-Marie Beckers, Rolf Altenburger, Werner Brack, Beate I. Escher, Jorg Hackermueller, Enken Hassold, Gianina Illing, Martin Krauss, Janet Krueger, Paul Michaelis, Andreas Schuettler, Sarah Stevens, Wibke Busch
Summary: Aquatic environments are polluted with a wide range of organic micropollutants, posing challenges for risk assessment due to the complexity and diversity of pollutant mixtures. This study suggests that investigating source-specific background pollution in aquatic environments could be a way to approach mixture risk assessment. By preparing a representative mixture of organic micropollutants and comparing it with predicted mixture effects, the study demonstrates that this approach can help identify substances that should be considered in future monitoring efforts and provide measures to estimate wastewater background concentrations and assess mixture risks. The study highlights data gaps that should be addressed for prioritization of effect testing, and offers the approach and mixture for further investigations by authorities and scientists.
ENVIRONMENT INTERNATIONAL
(2023)
Article
Chemistry, Applied
Anthi Panara, Evagelos Gikas, Nikolaos S. Thomaidis
Summary: Chemical characterization of six different trims of saffron was conducted using LC-QToF-MS. A total of 62 compounds were identified, including amino acids, vitamins, flavonoids, phenolics, carotenoids, and cyclohexenones. Multivariate Chemometrics techniques successfully discriminated between red trims (Pushal, Sargol and Negin) and between Style and Bunch. Proline and isophorone were highlighted as authenticity markers. The effect of three harvesting years on the most contributing compounds for trimming discrimination was evaluated.
Article
Engineering, Environmental
Konstantinos Panagiotidis, Beatrice Engelmann, Martin Krauss, Ulrike E. Rolle-Kampczyk, Rolf Altenburger, Keith D. Rochfort, Konstantinos Grintzalis
Summary: Plastic waste poses a significant threat to terrestrial, marine, and freshwater ecosystems. The ingestion of microplastic particles resulting from plastic degradation can have serious health effects on organisms. This study investigated the effect of amine and carboxy functionalized polystyrene microparticles on the physiology of daphnids. The findings suggest that these microparticles can hinder organism performance and highlight the importance of using holistic and physiological endpoints for pollution assessment.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Fisheries
M. Kotsiri, A. Panara, A. Koupa, E. Gourzioti, N. s. Thomaidis, G. Rigos
Summary: This study aimed to determine the persistence of formaldehyde in seawater and gilthead seabream tissues after a formalin bath. Water and tissue samples were collected and analyzed using chromatographic techniques. The results showed that there was no increase in formaldehyde concentration in the fish fillets after immersion, and only negligible amounts of formaldehyde remained in the seawater. Further research is needed to investigate the degradation cycle of formaldehyde under Mediterranean seawater conditions.
MEDITERRANEAN MARINE SCIENCE
(2023)
Article
Chemistry, Analytical
Anjana Elapavalore, Todor Kondic, Randolph R. Singh, Benjamin A. Shoemaker, Paul A. Thiessen, Jian Zhang, Evan E. Bolton, Emma L. Schymanski
Summary: The exposome is a comprehensive study of life-course environmental exposures and associated biological responses. Humans are exposed to various chemicals, posing a major threat to human well-being. Mass spectrometry techniques, targeted or non-targeted, are commonly used to identify and characterize environmental stressors. However, identifying chemicals in exposomics studies remains challenging due to the large chemical space and insufficient entries in spectral libraries.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Environmental Sciences
Dagny Aurich, Philippe Diderich, Rick Helmus, Emma L. Schymanski
Summary: This study analyzed surface water samples from 20 sampling sites across Luxembourg using high-resolution mass spectrometry, and tentatively identified 378 compounds associated with exposome. The analysis revealed temporal variations in agrochemicals and the prevalence of pharmaceuticals in surface waters. The study also explored potential sources of pollutants based on common uses and geographical information. 41 chemicals were suggested for potential inclusion in governmental monitoring lists for further investigation.
ENVIRONMENTAL SCIENCES EUROPE
(2023)
Article
Chemistry, Applied
Sofia K. Drakopoulou, Anastasia S. Kritikou, Carsten Baessmann, Nikolaos S. Thomaidis
Summary: This study explores the potential of LC-TIMS-HRMS as a reliable analytical platform for authenticity studies and applied it in the adulteration study of extra virgin olive oil (EVOO). Using an integrated untargeted 4D-metabolomics approach, the study successfully built robust prediction models that could discriminate between authentic EVOOs and adulterated ones, while also identifying specific markers for each group. The addition of TIMS in the LC-HRMS workflow significantly increased the metabolic coverage and enabled the detection of adulteration down to 1%.
