Article
Engineering, Environmental
Anton Ribbenstedt, James M. Armitage, Felix Gunther, Jon A. Arnot, Steven T. J. Droge, Michael S. McLachlan
Summary: This study measured the bioconcentration factors (BCFs) of 10 anionic surfactants with different alkyl chain lengths and polar head groups in rainbow trout. The results showed that biotransformation was the dominant elimination mechanism, and there was a strong positive correlation between the BCF and the membrane lipid-water distribution ratio. The dataset is important for evaluating computational and experimental methods for assessing bioaccumulation.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2022)
Article
Computer Science, Interdisciplinary Applications
Suein Choi, Sungpil Han, So Jin Lee, Byunghee Lim, Soo Hyeon Bae, Seunghoon Han, Dong-Seok Yim
Summary: The article introduces a user-friendly open tool named Dall-phinAtoM for predicting human pharmacokinetics. The tool integrates references on PBPK and allometric methods and supports data integration, translation from animal to human, and prediction of concentration-time profiles.
COMPUTER METHODS AND PROGRAMS IN BIOMEDICINE
(2022)
Article
Chemistry, Multidisciplinary
Tibor Dubaj, Katarina Kozics, Monika Sramkova, Alena Manova, Neus G. Bastus, Oscar H. Moriones, Yvonne Kohl, Maria Dusinska, Elise Runden-Pran, Victor Puntes, Andrew Nelson, Alena Gabelova, Peter Simon
Summary: Data for assembling a physiologically-based pharmacokinetic (PBPK) model for nanoparticles (NPs) are relatively scarce, leading to a trend of extrapolating results from in vitro and in silico studies to in vivo nanoparticle hazard and risk assessment. To evaluate the reliability of this approach, a pharmacokinetic study was conducted using the same polyethylene glycol-coated gold nanoparticles (PEG-AuNPs) in vitro and in vivo. The study found notable differences in the internalized amount of Au between individual cell lines and corresponding tissues in vivo, indicating the caution needed when extrapolating in vitro data to predict the in vivo NP burden and response to exposure.
Article
Medicine, Research & Experimental
Hong Yang, Ivy Xue, Qimei Gu, Peng Zou, Tao Zhang, Yanhui Lu, Jeffery Fisher, Doanh Tran
Summary: In this study, an IVIVE model was developed to predict the human milk/plasma drug concentration ratios, showing superior prediction accuracy compared to previous models. The model performed well in predicting passive diffusion drugs but had lower accuracy for P-gp substrates.
MOLECULAR PHARMACEUTICS
(2022)
Article
Energy & Fuels
Alina Z. Vela-Carrillo, Rodrigo J. Martinez, Luis A. Godinez, Jose de Jesus Perez-Bueno, Fabricio Espejel-Ayala, Irma Robles
Summary: This study conducted an experimental investigation on the sorption characteristics of seven activated carbons derived from agroindustrial sources. The surface of the activated carbon substrates was found to possess acidic and basic oxygenated functional groups. The activated carbons exhibited adsorption of anionic and cationic model molecules with hydrogen bonding and pi-pi interactions being the predominant interactions. The highest adsorption capacities were observed for methylene blue on graphite and coconut shell carbon, with removal rates of 24.8% and 100%, respectively.
BIOMASS CONVERSION AND BIOREFINERY
(2022)
Review
Pharmacology & Pharmacy
Seiji Miyauchi, Soo-Jin Kim, Wooin Lee, Yuichi Sugiyama
Summary: Considering albumin-mediated hepatic uptake can improve the prediction accuracy for hepatic clearance of highly protein-bound anionic drugs. This has important clinical and physiological relevance for in vitro-to-in vivo extrapolation of drug metabolism and uptake/efflux processes.
PHARMACOLOGY & THERAPEUTICS
(2022)
Article
Medicine, Research & Experimental
Christopher E. Keefer, George Chang, Li Di, Nathaniel A. Woody, David A. Tess, Sarah M. Osgood, Brendon Kapinos, Jill Racich, Anthony A. Carlo, Amanda Balesano, Nicholas Ferguson, Christine Orozco, Larisa Zueva, Lina Luo
Summary: Accurate prediction of human pharmacokinetics (PK) is an important objective in drug discovery projects. In recent years, machine learning (ML) has gained popularity in the field of drug absorption, distribution, metabolism, and excretion (ADME) sciences. This study compares the performance of various ML and mechanistic models for predicting human drug clearance, and suggests that ML models are comparable to or superior to mechanistic models.
MOLECULAR PHARMACEUTICS
(2023)
Article
Engineering, Chemical
Agata L. Skwarczynska-Wojsa, Andrzej Chacuk, Zofia Modrzejewska, Alicja Puszkarewicz
Summary: This paper studied the adsorption capacity of thermosensitive chitosan hydrogels for Ca(II) ions in aqueous solution. By conducting experiments and theoretical investigations, adsorption isotherm equations and adsorption kinetics models were obtained, and a new model combining chemical reaction and intraparticle diffusion was proposed to describe the adsorption kinetics process.
Article
Toxicology
Alan Valdiviezo, Yu-Syuan Luo, Zunwei Chen, Weihsueh A. Chiu, Ivan Rusyn
Summary: The study found that in a mixture environment of chemical substances, both protein binding efficiency and hepatocyte clearance are affected, leading to more conservative estimates in the in vitro-to-in vivo extrapolation modeling. Thus, incorporating mixture-derived parameters into the assessment of in vitro bioactivity data is crucial.
TOXICOLOGICAL SCIENCES
(2021)
Article
Chemistry, Medicinal
Abdullah Hamadeh, John Troutman, Abdulkarim Najjar, Andrea Edginton
Summary: Computational models play a crucial role in the chemical risk assessment of dermatological products. Mechanistic models of dermal absorption allow flexibility to adapt to different contexts and predict in vivo dermal absorption by integrating in vitro permeation test measurements. A Bayesian approach is used to infer context-invariant model parameters, and context-dependent parameters are adjusted to suit the in vivo setting. Experimental results demonstrate the effectiveness of this workflow.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2022)
Article
Pharmacology & Pharmacy
Min-Chang Kim, Young-Joo Lee
Summary: This study investigated the time-dependent pharmacokinetics of SCR430 using an ex vivo study combined with in vitro-in vivo extrapolation and physiologically based pharmacokinetic modeling. The results showed that repeated administration of SCR430 decreased systemic exposure, which was explained by increased hepatic clearance and uptake.
Article
Engineering, Environmental
Jiaqi Chen, Shensheng Zhao, Sebastiaan Wesseling, Nynke I. Kramer, Ivonne M. C. M. Rietjens, Hans Bouwmeester
Summary: This study employed PBK modeling and QIVIVE approach to investigate the neurotoxicity of organophosphate pesticides. The results showed species-specific differences in toxic response to organophosphate pesticide exposure, with humans being more susceptible. The described approach accurately predicted toxicokinetics and acute toxicity, providing evidence for its application in chemical risk assessment.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
David A. Tess, Sangwoo Ryu, Li Di
Summary: Accurate prediction of human clearance is crucial in drug discovery. This study established an in vitro - in vivo extrapolation (IVIVE) model for hepatic clearance using LM and HEP, and found that in vitro reagents represent in vivo reasonably well. The parallel-tube model offered lower variability in clearance predictions and rat LM predicted in vivo clearance more accurately than HEP for compounds with passive permeability-limited clearance. Evaluation of clearance IVIVE in preclinical species helps to better understand clearance mechanisms, establish more reliable IVIVE in human, and enhance our confidence in human clearance and PK prediction, considering species differences in drug metabolizing enzymes and transporters.
PHARMACEUTICAL RESEARCH
(2022)
Article
Toxicology
Abdulkarim Najjar, Ans Punt, John Wambaugh, Alicia Paini, Corie Ellison, Styliani Fragki, Enrica Bianchi, Fagen Zhang, Joost Westerhout, Dennis Mueller, Hequn Li, Quan Shi, Timothy W. Gant, Phil Botham, Remi Bars, Aldert Piersma, Ben van Ravenzwaay, Nynke I. Kramer
Summary: With the increasing need for new methodologies and the phasing out of animal testing, interpreting in vitro assay results for quantitative hazard characterization is becoming more important. Physiologically based kinetic (PBK) models play a crucial role in extrapolating in vitro concentrations to in vivo exposures. Standardizing PBK modeling approaches is necessary for regulatory risk assessment and several steps are recommended for improvement, including defining context and implementation, harmonizing physiological input parameters, applying Good Modeling Practices (GMP), and evaluating model predictions using alternatives to in vivo data.
ARCHIVES OF TOXICOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Jong Hyuk Jeon, Ana Belen Cueva Sola, Jin-Young Lee, Janardhan Reddy Koduru, Rajesh Kumar Jyothi
Summary: This study investigated the adsorption and desorption characteristics of vanadium and tungsten ions using a simple porous anion-exchange resin. The applicability and feasible reuse of the resin were tested by recovering both metals from real spent catalysts.
Review
Biodiversity Conservation
Anke Schneeweiss, Noel P. D. Juvigny-Khenafou, Stephen Osakpolor, Andreas Scharmueller, Sebastian Scheu, Verena C. Schreiner, Roman Ashauer, Beate Escher, Florian Leese, Ralf B. Schaefer
Summary: The increasing production, use and emission of synthetic chemicals into the environment is a major driver of global change. Recent advances in biomolecular and computational methods show promise for improving our capacity to predict the effects of these chemicals. However, the complexity of the chemicals, limited knowledge on exposure patterns and effects, and the lack of data covering different levels of biological organization pose challenges to prediction.
GLOBAL CHANGE BIOLOGY
(2023)
Article
Environmental Sciences
Peta A. Neale, Beate I. Escher, Milo L. De Baat, Jerome Enault, Frederic D. L. Leusch
Summary: Effect-based methods (EBMs) using in vitro bioassays and well plate-based in vivo assays are recommended for water quality monitoring. Effect-based trigger values (EBTs) have been introduced to differentiate between acceptable and unacceptable chemical water quality. These EBTs have been derived for both drinking water and surface water to protect human and ecological health.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Review
Environmental Sciences
Jerome Enault, Jean-Francois Loret, Peta Neale, Milo De Baat, Beate Escher, Faten Belhadj, Stephan Kools, Geertje Pronk, Frederic Leusch
Summary: In the past decade, effect-based methods (EBMs) have gained increasing attention as a water quality monitoring tool. However, their practical use has been limited to research projects despite being recommended in guideline documents. This study reviews bioanalytical data on wastewater, drinking water, and reuse to identify knowledge gaps and priorities for action. The results highlight the need for more data on various biological effects and emphasize the importance of improving wastewater treatment to protect the environment.
JOURNAL OF WATER AND HEALTH
(2023)
Article
Toxicology
Beate I. Escher, Rolf Altenburger, Matthias Blueher, John K. Colbourne, Ralf Ebinghaus, Peter Fantke, Michaela Hein, Wolfgang Koeck, Klaus Kuemmerer, Sina Leipold, Xiaojing Li, Martin Scheringer, Stefan Scholz, Michael Schloter, Pia-Johanna Schweizer, Tamara Tal, Igor Tetko, Claudia Traidl-Hoffmann, Lukas Y. Wick, Kathrin Fenner
Summary: The assessment of persistence, bioaccumulation, and toxicity is crucial for ensuring chemical safety and is a cornerstone of the EU's chemicals regulation. Existing methods for PBT assessment are complex, inaccurate, and rely on animal testing. New-approach methodologies propose innovative hazard indicators, CTE and PTE, which can be measured using high throughput in vitro bioassays.
ARCHIVES OF TOXICOLOGY
(2023)
Review
Engineering, Environmental
Paul Loffler, Beate I. Escher, Christine Baduel, Marko P. Virta, Foon Yin Lai
Summary: This study reviews the antimicrobial transformation products (TPs) in surface water environments and evaluates their potential for promoting antimicrobial resistance (AMR) and their ecological and health hazards. Certain TPs were found to pose a risk of AMR promotion and harm to ecosystems and human health. The study proposes a method for evaluating TP risk based on structural similarity and identifies 13 high-priority TPs.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Peta A. . Neale, Beate I. Escher, Milo L. de Baat, Magali Dechesne, Milou M. L. Dingemans, Jerome Enault, Geertje J. Pronk, Patrick W. M. H. Smeets, Frederic D. L. Leusch
Summary: Effect-based methods (EBM) have the potential for water quality monitoring by detecting the mixture effects of chemicals, which cannot be addressed by chemical analysis alone. However, EBM has been primarily used in research rather than adopted by the water sector and regulators due to concerns about reliability and interpretation. This work aims to answer frequently asked questions about EBM and provide confidence to regulators and the water sector to encourage its application.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Beate Escher, Jordi Blanco, Josep Caixach, Dora Cserbik, Maria J. Farre, Cintia Flores, Maria Koenig, Jungeun Lee, Jo Nyffeler, Carles Planas, Paula E. Redondo-Hasselerharm, Joaquim Rovira, Josep Sanchis, Marta Schuhmacher, Cristina M. Villanueva
Summary: This study evaluated the neurotoxicity, oxidative stress response, and cytotoxicity of tap water samples in the Barcelona Metropolitan Area. It compared the measured effects of the detected chemicals with the predicted mixture effects. The results showed that non-regulated non-volatile disinfection byproducts were the main drivers of the mixture effects.
JOURNAL OF EXPOSURE SCIENCE AND ENVIRONMENTAL EPIDEMIOLOGY
(2023)
Article
Engineering, Environmental
Fei Cheng, Jiehui Huang, Huizhen Li, Beate I. I. Escher, Yujun Tong, Maria Konig, Dali Wang, Fan Wu, Zhiqiang Yu, Bryan W. W. Brooks, Jing You
Summary: In order to improve the accuracy of mixture risk assessment, researchers propose a data-driven suspect screening and risk assessment method informed by mining big data. By collecting bioactivity concentrations from high-throughput screening platforms and exposure metadata from literature, they generated a regional distribution map of aquatic hazards. This study presents a novel big data approach for objectively selecting analytes during suspect screening to advance sustainable environmental quality.
ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS
(2023)
Article
Chemistry, Medicinal
Julia Huchthausen, Beate I. Escher, Nico Grasse, Maria Koenig, Stephan Beil, Luise Henneberger
Summary: Acrylamides are industrial chemicals that have adverse effects on humans and animals, such as carcinogenicity or neurotoxicity. These chemicals mainly cause toxicity by reacting with biological nucleophiles such as DNA bases or proteins. Acrylamides react with the soft nucleophile glutathione, while methacrylamides do not react. The reactivity of acrylamides explains the oxidative stress response and cytotoxicity in cells.
CHEMICAL RESEARCH IN TOXICOLOGY
(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
Engineering, Environmental
Kia Barrow, Beate I. Escher, Keegan A. Hicks, Maria Koenig, Rita Schlichting, Maricor J. Arlos
Summary: The Alberta oil sands, a major oil reserve, produce acutely toxic oil sands process-affected water (OSPW) stored in tailings ponds. The potential impact of releasing OSPW into the Lower Athabasca River (LAR) on aquatic environments is not fully understood. This study evaluated the (eco)toxicological effects of organic mixtures extracted from LAR surface water samples using in vitro bioassays. The results showed low bioactivity in LAR samples, indicating a low risk to the aquatic environment. The study suggests that in vitro bioassays can be used to assess the effectiveness of OSPW treatment technologies.
ENVIRONMENTAL SCIENCE-WATER RESEARCH & TECHNOLOGY
(2023)
Article
Chemistry, Analytical
Beate I. Escher, Matthew J. Binnington, Maria Koenig, Ying D. Lei, Frank Wania
Summary: In this study, the effects of nutrient and environmental contaminant levels in Arctic beluga whale traditional foods were evaluated using in vitro bioassays. Different mixtures were extracted from raw blubber and traditional food preparations using silicone as a sampler. The extracts were tested using reporter gene assays and various cell lines. The results showed that while cytotoxicity was consistent across all cell lines, some samples activated the androgen receptor. The study also revealed that roasting over an open fire or food preparation near a smokehouse increased PAH levels and oxidative stress response.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Chemistry, Analytical
Eva B. Reiter, Beate I. Escher, Elisa Rojo-Nieto, Hannah Nolte, Ursula Siebert, Annika Jahnke
Summary: The present study used chemical profiling to complement work on mixture effects measured with in vitro bioassays. Different distributions of contaminants in blubber, liver, kidney and brain tissues were observed, and chemical analysis explained a portion of the biological effects, especially for animals with high chemical burden. This study highlights the importance of chemical analysis and bioassays in comprehensively characterizing the mixture exposome of marine mammals.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Engineering, Environmental
Georg Braun, Martin Krauss, Beate I. Escher
Summary: Human biomonitoring studies are crucial for understanding the health effects of chemical exposure. This study compared three extraction methods and found that PES + SPE showed the most promising results for sample preparation, as it effectively removed impurities and had the potential for high throughput.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Environmental
Jungeun Lee, Rita Schlichting, Maria Koenig, Stefan Scholz, Martin Krauss, Beate I. Escher
Summary: A cell-based neurotoxicity assay was implemented to detect high-toxicity chemicals in environmental water samples. This method showed higher sensitivity than traditional cytotoxicity assays and demonstrated higher neurotoxicity in surface water samples. Additionally, eight environmental pollutants exhibited high specificity and can serve as biomarkers for monitoring.
ACS ENVIRONMENTAL AU
(2022)
Article
Toxicology
Kathryn Page, Walter Westerink, Kristie Sullivan, Thomas McDonald, Clive Roper
Summary: This study developed a new method to assess the skin irritation of antimicrobial cleaning products. The method utilized a more human-like model and demonstrated its effectiveness through comparison with in vivo rabbit skin irritation data.
TOXICOLOGY IN VITRO
(2024)
Article
Toxicology
Arupam Patra, Thirukumaran Kandasamy, Siddhartha Sankar Ghosh, Gurvinder Kaur Saini
Summary: This study successfully produced recombinant anisoplin and demonstrated its significant anti-cancer effect and ability to induce apoptosis in breast cancer cells. The activation of related signaling pathways may be the key to cell death.
TOXICOLOGY IN VITRO
(2024)
Article
Toxicology
Thomas Haller, Alexander Jesacher, Alberto Hidalgo, Christina Schmidt
Summary: This study used live cell imaging to observe the accumulation of amiodarone in primary rat alveolar type II cells, and found that it specifically accumulates in lamellar bodies. The uptake is rapid, while storage is persistent. The main mechanisms for intracellular bioaccumulation of amiodarone are proposed to be passive diffusion, ion-trapping, and lipophilic interactions.
TOXICOLOGY IN VITRO
(2024)
Article
Toxicology
Filiz Bakar-Ates, Erva Ozkan
Summary: This study investigated the ferroptotic effect of CuB in breast cancer cells and evaluated its combination with erastin, a ferroptosis inducer. The results showed that the combination treatment significantly activated the ferroptotic pathways and altered the expression of iron-related proteins in breast cancer cells.
TOXICOLOGY IN VITRO
(2024)
Article
Toxicology
Rachel Z. Bennie, Ian C. Shaw
Summary: Estrogen mimics are synthetic and naturally occurring compounds that can interact with estrogen receptors in animals. In vitro transactivation reporter gene assay and in silico molecular modelling can be used to predict the mimicry of these compounds, reducing reliance on animal studies.
TOXICOLOGY IN VITRO
(2024)
Article
Toxicology
Sevda Isik, Semra Cicek
Summary: This study found that high doses of riboflavin can cause cytotoxicity in rainbow trout gonad cells and affect the transcriptional expressions of antioxidant enzymes and growth and reproductive genes, potentially leading to DNA damage and cell death.
TOXICOLOGY IN VITRO
(2024)
Article
Toxicology
Ying Wang, Jie Wu, Mengqi Wan, Dou Yang, Fasheng Liu, Kehao Li, Manxin Hu, Yuanyuan Tang, Huiqiang Lu, Shouhua Zhang, Yuanzhen Xiong
Summary: m-Cresol is commonly used as an intermediate for pesticides and other industrial applications. This study investigated the hepatotoxicity of m-cresol using zebrafish larvae and explored its molecular mechanisms. The results suggest that m-cresol may induce liver damage in zebrafish larvae through oxidative stress and cell apoptosis pathways.
TOXICOLOGY IN VITRO
(2024)
Article
Toxicology
Vincent J. Manna, Shannon Dwyer, Vanessa Pizutelli, Salvatore J. Caradonna
Summary: The widespread use of electronic cigarettes and the emergence of a new illness have raised concerns about the effects of e-cigarette vapor on respiratory tissues. Researchers have developed a simple device to mimic the response of human airway tissue after long-term exposure to e-cigarette vapor, and have identified differences in the effects of different vapor compositions on airway tissue.
TOXICOLOGY IN VITRO
(2024)