Article
Environmental Sciences
C. D. Metcalfe, S. Bayen, M. Desrosiers, G. Munoz, S. Sauve, V Yargeau
Summary: Endocrine disrupting chemicals (EDCs) are a diverse group of chemicals that require sensitive and varied analytical methods to monitor their presence in the environment. Only environmental matrixes with a clear link to endocrine effects are included, and emerging methods and advanced instruments for sample preparation are also discussed.
ENVIRONMENTAL RESEARCH
(2022)
Article
Environmental Sciences
Joyce V. B. Borba, Vinicius M. Alves, Rodolpho C. Braga, Daniel R. Korn, Kirsten Overdahl, Arthur C. Silva, Steven U. S. Hall, Erik Overdahl, Nicole Kleinstreuer, Judy Strickland, David Allen, Carolina Horta Andrade, Eugene N. Muratov, Alexander Tropsha
Summary: Modern chemical toxicology is in need of reducing, refining, and replacing animal tests. In this study, a collection of computational models called STopTox was developed to predict the toxicity hazard of small organic molecules. The models were validated and shown to have high accuracy. A web portal was also established to assist scientists and regulators in identifying potential toxicants or non-toxicants in chemical libraries of interest.
ENVIRONMENTAL HEALTH PERSPECTIVES
(2022)
Article
Multidisciplinary Sciences
Robin Gradin, Andy Forreryd, Ulrika Mattson, Anders Jerre, Henrik Johansson
Summary: Hundreds of chemicals have the ability to induce allergic reactions, and accurately identifying and characterizing their sensitizing potency is crucial for limiting hazardous exposure. Although new methods have been developed to identify sensitizers, there is still a lack of effective approaches to measure their potency.
SCIENTIFIC REPORTS
(2021)
Article
Toxicology
Isabel Ferreira, Goncalo Brites, Ana Silva, Francisco Caramelo, Barbara Oliveiros, Bruno Miguel Neves, Maria Teresa Cruz
Summary: Chemical-peptide conjugation is the molecular initiating event in skin sensitization, and has been used in the development of peptide reactivity assays. The ProtReact assay is a spectrophotometric method for measuring skin sensitization potential based on this event, and shows similar predictive capacities to the DPRA assay.
ARCHIVES OF TOXICOLOGY
(2023)
Article
Biochemistry & Molecular Biology
Lili Jin, Haibo Ding, Volkan Degirmenci, Hongchuan Xin, Qifan Miao, Qiuyu Wang, Dianbao Zhang
Summary: AWRK6, a synthesized peptide based on the natural peptide dybowskin-2CDYa, was analyzed in rat plasma using a LC-MS/MS method. Pharmacokinetic studies showed AWRK6 peaked in rat plasma at 1.2 hours after intraperitoneal injection and had a terminal half-life of approximately 2.8 hours.
Article
Chemistry, Applied
Mingyue Zhang, Yingying Li, Yingying Zhang, Chaodi Kang, Wentao Zhao, Nan Ren, Wenping Guo, Shouwei Wang
Summary: This study introduced a rapid sample preparation method, established a rapid LC-MS/MS method for meat species identification, successfully screened 35 species-specific peptides, detected the meat species of 20 processed meat products, and found potentially adulterated samples.
Article
Chemistry, Medicinal
Keiichi Fujimoto, Tamaki Higaki, Jun Abe, Masaharu Fujita, Tsuyoshi Kawakami
Summary: Amino acid derivative reactivity assay (ADRA) is a method for evaluating the skin sensitization potential of chemicals by assessing the reactivity of nucleophilic reagents that mimic skin proteins. The assay measures the rate of decrease in the amount of nucleophilic reagents in the reaction solution to indicate the skin sensitization ability of the test substance.
CHEMICAL RESEARCH IN TOXICOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Kelly Peeters, Esakkiammal Sudha Esakkimuthu, Crtomir Tavzes, Katja Kramberger, Ana Miklavcic Visnjevec
Summary: Forest-based industries generate large quantities of bark during primary processing, and in the Nordic pulp and paper industries, toxic debarking water and bark press water are produced as by-products. These waters contain polyphenolic compounds, which have commercial value and can serve as alternatives to oil-based chemicals. Evaluating the economic potential, molecular structure, and antioxidant capacity of these compounds can help identify their potential applications. Water extractions from bark showed lower efficiency compared to alcoholic extractions, but all extracts contained a considerable amount of low-molecular polyphenolic compounds suitable for high-end applications. Bark press water had a versatile range of polyphenolic compounds and exhibited antioxidant activity, making it an excellent source for collecting polyphenolic compounds, in contrast to debarking water with lower polyphenolic content and antioxidant activity.
Article
Environmental Sciences
Christina Christia, Giulia Poma, Noelia Caballero-Casero, Adrian Covaci
Summary: In this study, a modified and validated method was used to quantify six newly identified compounds in residential dust in the Flemish region of Belgium. It was found that DiPGDB was the dominant compound, with toddlers being more exposed than adults. No risk for adverse human health effects was observed from the comparison with DNELs.
ENVIRONMENTAL RESEARCH
(2021)
Article
Environmental Sciences
Alexandra K. Richardson, Rachel C. Irlam, Helena Rapp Wright, Graham A. Mills, Gary R. Fones, Stephen R. Stuerzenbaum, David A. Cowan, David J. Neep, Leon P. Barron
Summary: This study presents a miniaturized workflow for identification and monitoring of contaminants of emerging concern (CECs). It discusses the development of a low-cost small 3D-printed passive sampler device and a highly sensitive liquid chromatography-tandem mass spectrometry method. The field testing of the new 3D-PSD showed the successful identification of a higher number of CECs compared to traditional water samples.
SCIENCE OF THE TOTAL ENVIRONMENT
(2022)
Article
Biochemical Research Methods
Kirsten E. E. Overdahl, Justin B. B. Collier, Anton M. M. Jetten, Alan K. K. Jarmusch
Summary: Feature finding is a common method in processing untargeted mass spectrometry data to obtain a list of chemicals present in a sample. This study introduces signal response evaluation as a method to assess the individual features observed in untargeted MS data.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2023)
Article
Chemistry, Multidisciplinary
Piers A. Townsend, Elliot H. E. Farrar, Matthew N. Grayson
Summary: Using density functional theory and intermediate structures in predicting reactivity in sulfa-Michael additions is more accurate and faster than transition state calculations. Linear combinations of atomic charges can further improve predictions, even with inexpensive semiempirical quantum chemistry methods.
Article
Chemistry, Multidisciplinary
Piers A. Townsend, Elliot H. E. Farrar, Matthew N. Grayson
Summary: This study compares the use of transition states (TSs) and enolate intermediate structures in predicting reactivity of sulfa-Michael additions. The results show that intermediate structures perform better than TSs in predicting reactivity and can be obtained more easily and quickly. The use of linear combinations of atomic charges further improves predictions.
Article
Environmental Sciences
Michael S. Gross, Emily E. Woodward, Michelle L. Hladik
Summary: The study evaluated the use of an ELISA kit for analyzing imidacloprid in biological samples, showing that ELISA can be used as an effective screening tool but confirmation with more selective techniques is recommended for complex samples.
Article
Biochemical Research Methods
Yuhui Hong, Sujun Li, Christopher J. Welch, Shane Tichy, Yuzhen Ye, Haixu Tang
Summary: 3DMolMS is a deep neural network model that predicts mass spectra from the 3D conformations of compounds. It achieved an average cosine similarity of 0.691 and 0.478 with experimental MS/MS spectra in positive and negative ion modes, respectively. The model can be fine-tuned to predict spectra acquired by different labs and instruments. Additionally, the molecular representation learned by 3DMolMS can enhance the prediction of chemical properties such as elution time and collisional cross section.
Review
Toxicology
Andreas Natsch, Roger Emter
ARCHIVES OF TOXICOLOGY
(2015)
Article
Toxicology
Joanna S. Jaworska, Andreas Natsch, Cindy Ryan, Judy Strickland, Takao Ashikaga, Masaaki Miyazawa
ARCHIVES OF TOXICOLOGY
(2015)
Article
Chemistry, Medicinal
Andreas Natsch, Roger Emter, Remo P. Badertscher, Gerhard Brunner, Thierry Granier, Susanne Kern, Graham Ellis
CHEMICAL RESEARCH IN TOXICOLOGY
(2015)
Letter
Chemistry, Medicinal
Andreas Natsch, Roger Emter, Remo Badertscher, Gerhard Brunner, Thierry Granier, Susanne Kern, Graham Ellis
CHEMICAL RESEARCH IN TOXICOLOGY
(2015)
Article
Chemistry, Multidisciplinary
Andreas Natsch
Article
Medicine, Legal
Daniel Urbisch, Annette Mehling, Katharina Guth, Tzutzuy Ramirez, Naveed Honarvar, Susanne Kolle, Robert Landsiedel, Joanna Jaworska, Petra S. Kern, Frank Gerberick, Andreas Natsch, Roger Emter, Takao Ashikaga, Masaaki Miyazawa, Hitoshi Sakaguchi
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2015)
Article
Pharmacology & Pharmacy
Roger Emter, Andreas Natsch
TOXICOLOGY AND APPLIED PHARMACOLOGY
(2015)
Article
Toxicology
Roger Emter, Andreas Natsch
TOXICOLOGY IN VITRO
(2015)
Article
Toxicology
Kerstin Reisinger, Sebastian Hoffmann, Nathalie Alepee, Takao Ashikaga, Joao Barroso, Cliff Elcombe, Nicola Gellatly, Valentina Galbiati, Susan Gibbs, Herve Groux, Jalila Hibatallah, Donald Keller, Petra Kern, Martina Klaric, Susanne Kolle, Jochen Kuehnl, Nathalie Lambrechts, Malin Lindstedt, Marion Millet, Silvia Martinozzi-Teissier, Andreas Natsch, Dirk Petersohn, Ian Pike, Hitoshi Sakaguchi, Andreas Schepky, Magalie Tailhardat, Marie Templier, Erwin van Vliet, Gavin Maxwell
TOXICOLOGY IN VITRO
(2015)
Article
Medicine, Research & Experimental
Costanza Rovida, Nathalie Alepee, Anne M. Api, David A. Basketter, Frederic Y. Bois, Francesca Caloni, Emanuela Corsini, Mardas Daneshian, Chantra Eskes, Janine Ezendam, Horst Fuchs, Patrick Hayden, Christa Hegele-Hartung, Sebastian Hoffmann, Bruno Hubesch, Miriam N. Jacobs, Joanna Jaworska, Andre Kleensang, Nicole Kleinstreuer, Jon Lalko, Robert Landsiedel, Frederic Lebreux, Thomas Luechtefeld, Monica Locatelli, Annette Mehling, Andreas Natsch, Jonathan W. Pitchford, Donald Prater, Pilar Prieto, Andreas Schepky, Gerrit Schueuermann, Lena Smirnova, Colleen Toole, Erwin van Vliet, Dirk Weisensee, Thomas Hartung
ALTEX-ALTERNATIVES TO ANIMAL EXPERIMENTATION
(2015)
Article
Chemistry, Medicinal
Andreas Natsch, Roger Emter
CHEMICAL RESEARCH IN TOXICOLOGY
(2017)
Article
Chemistry, Applied
Andreas Natsch, Barbara F. Gunthardt, Elise Corbi, Christophe Peres, Andre Dusterloh, Hans Leijs, Michel van Strien, Ulrika Nilsson, Michael J. Calandra, Ying Wang
FLAVOUR AND FRAGRANCE JOURNAL
(2017)
Article
Environmental Sciences
Andreas Natsch, Heike Laue, Tina Haupt, Valentin von Niederhausern, Gordon Sanders
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2018)
Article
Chemistry, Applied
Andreas Natsch, Susanne Kern, Elise Corbi, Christophe Peres, Marco Nagelin, Hans Leijs, Michel van Strien, Michael J. Calandra, Ying Wang
FLAVOUR AND FRAGRANCE JOURNAL
(2018)
Article
Toxicology
Andreas Natsch, Roger Emter, Hans Gfeller, Tina Haupt, Graham Ellis
TOXICOLOGICAL SCIENCES
(2015)