Article
Engineering, Environmental
Linfeng Chen, Xike Tian, Yong Li, Liqiang Lu, Yulun Nie, Yanxin Wang
Summary: The study presents a simple, low-cost, and accurate pesticides screening method based on ChE and TCh sensors, which successfully established a high discrete pesticide database and screened contaminated samples with consistent results to high-performance liquid chromatography. This screening strategy demonstrates the feasibility of replacing complex mass spectrometry-based screening with simple optical analysis, providing a new idea for the development of accurate screening technologies for a wide range of organic pollutants including pesticides.
JOURNAL OF HAZARDOUS MATERIALS
(2021)
Article
Engineering, Manufacturing
Jonathan W. Pegues, Michael A. Melia, Raymond Puckett, Shaun R. Whetten, Nicolas Argibay, Andrew B. Kustas
Summary: The study presents an efficient method for rapidly evaluating the properties of complex concentrated alloys using powder-based directed energy deposition additive manufacturing. Through in situ alloying, a broad range of compositions in a single metallurgical sample was synthesized, allowing for a quick assessment of the alloy's performance.
ADDITIVE MANUFACTURING
(2021)
Article
Energy & Fuels
Antonio Viayna, Ouldouz Ghashghaei, David Vilchez, Carolina Estarellas, Manuel Lopez, Jesus Gomez-Catalan, Rodolfo Lavilla, Jesus Delgado, F. Javier Luque
Summary: The study proposes a strategy to increase fuel octane number by tailoring fuel properties with additives, using high-throughput screening to identify promising compounds as anti-knock additives, and conducting environmental and toxicological risk assessments.
Article
Environmental Sciences
Olga V. Naidenko, David Q. Andrews, Alexis M. Temkin, Tasha Stoiber, Uloma Igara Uche, Sydney Evans, Sean Perrone-Gray
Summary: The study found that the antioxidant preservative TBHQ may affect the immune response in people, while PFAS substances migrating from food contact materials can impair the immune system. However, current limitations in in vitro screening methods for analyzing immunotoxicity still exist.
INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH
(2021)
Article
Food Science & Technology
Claire McVey, Christopher T. Elliott, Andrew Cannavan, Simon D. Kelly, Awanwee Petchkongkaew, Simon A. Haughey
Summary: In recent years, there has been a surge in the development of handheld and portable spectroscopy devices for food authenticity and traceability verification, combined with chemometric analysis. Full connectivity between growers, processors, and retailers in food supply chains, validated by rapid and frequent analysis, has the potential to ensure food traceability in a systematic and cost-effective way. However, more focus is needed in this area to overcome current challenges.
TRENDS IN FOOD SCIENCE & TECHNOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Dylan Huynh, Cheng-Wei Wu
Summary: This study used C. elegans as a model organism to screen and identify chemicals that induce oxidative stress, and identified 49 such chemicals.
FREE RADICAL BIOLOGY AND MEDICINE
(2022)
Article
Chemistry, Multidisciplinary
Matz Liebel, Irene Calderon, Nicolas Pazos-Perez, Niek F. van Hulst, Ramon A. Alvarez-Puebla
Summary: Large-scale SERS particle screening (LSSPS) is a fast multiplexed widefield screening approach that quantifies both Raman and Rayleigh scattering simultaneously, allowing for direct quantification of the fraction of SERS-active particles and unprecedented correlation of SERS activity with particle size.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
Kenneth S. Vecchio, Olivia F. Dippo, Kevin R. Kaufmann, Xiao Liu
Summary: This article presents a high-throughput rapid experimental alloy development method that integrates a closed-loop material screening process and artificial intelligence agent technology. It achieves a unified framework for computational identification, experimental preparation, and high-throughput analysis, preventing institutional knowledge loss and enabling the use of new experimental data in new design objectives.
Article
Biotechnology & Applied Microbiology
Matthew Rienzo, Shaina J. Jackson, Lawrence K. Chao, Timothy Leaf, Thomas J. Schmidt, Adam H. Navidi, Dana C. Nadler, Maud Ohler, Michael D. Leavell
Summary: Systems metabolic engineering is a challenging task that involves rewiring microbial metabolism to generate high-value molecules from inexpensive feedstocks. High-throughput screening of engineered organism variants for scalable manufacturing potential is necessary, requiring carefully controlled, parallel fermentations and precise analysis of complex mixtures. Strategies to design high-throughput, small-scale fermentation models for predicting improved strain performance at large commercial scale, including microplate and microfluidics-based screening systems, are essential for success.
METABOLIC ENGINEERING
(2021)
Article
Chemistry, Multidisciplinary
Yu-Ting Liu, Xian-Bin Li, Hui Zheng, Nian-Ke Chen, Xue-Peng Wang, Xu-Lin Zhang, Hong-Bo Sun, Shengbai Zhang
Summary: This study reports the largest scale PCM materials searching, starting with 124,515 candidate materials, and eventually screening 158 potential PCM materials using a rational high-throughput screening strategy. Further analyses revealed 52 materials with properties similar to the GST system, some of which show potential for low power consumption and suitability for optical/electrical PCM applications.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Food Science & Technology
Nana Sameshima, Rie Akamatsu
Summary: This study explores the association between current perceptions of food safety (considering food additives and pesticide residues) among Japanese young adults and their school education and family advice received in the past. The findings suggest that both school education and family advice can influence the current perceptions of food safety in both genders, with school education contributing to both positive and negative perceptions, and family advice leading to more negative perceptions. To develop sound food safety perceptions, it is important to provide adequate knowledge and eliminate misleading information in childhood education, and to strengthen consumers' scientific knowledge and information literacy.
FOOD QUALITY AND PREFERENCE
(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
Chemistry, Physical
Matthew Bain, Jose L. Godinez Castellanos, Stephen E. Bradforth
Summary: High-repetition-rate lasers have the potential to revolutionize ultrafast spectroscopy by enabling routine analysis for machine learning models in the design of photochemical syntheses. In this study, we combine innovations in line scan cameras and micro-electro-mechanical grating modulators with high-pressure liquid chromatography pumps to develop a transient absorption spectrometer that can characterize photoreactions in minutes. Additionally, we demonstrate the utility of this technique in exploring the effects of conformational modification on excited-state processes.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Vei Wang, Gang Tang, Ya-Chao Liu, Ren-Tao Wang, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Jun Nara, Wen Tong Geng
Summary: Two-dimensional materials have attracted attention for their unique physical properties and their ability to meet the demands of nanoscale devices. In this study, we conducted high-throughput calculations and screening to identify 73 direct-gap and 183 indirect-gap 2D nonmagnetic semiconductors based on criteria for thermodynamic, mechanical, dynamic, and thermal stabilities, as well as conductivity type. A database of these materials was created, providing a platform for computational modeling and design of new 2D semiconductors and heterostructures in applications such as photocatalysis and nanoscale devices. Additionally, a linear fitting model was proposed to accurately evaluate band gap, ionization energy, and electron affinity of 2D semiconductors with lower computational cost compared to hybrid DFT methods.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
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
Food Science & Technology
Agnes L. Karmaus, Wendelyn Jones
Summary: In recent years, there has been a growing interest in alternative proteins as food sources, driven by global trade and economic growth. A Future Foods Symposium on Alternative Protein Sources highlighted the potential and challenges of alternative proteins, emphasizing the critical role of public acceptance and effective science communication.
TRENDS IN FOOD SCIENCE & TECHNOLOGY
(2021)
Article
Toxicology
Keith A. Houck, Anita Simha, Audrey Bone, Jon A. Doering, Sara M. F. Vliet, Carlie LaLone, Alex Medvedev, Sergei Makarov
Summary: Sensitivity to potential endocrine disrupting chemicals varies across species, influenced by sequence conservation of nuclear receptor targets. In vitro assays testing receptors from five species showed strong coherence of receptor families in potency values, with varying levels of interspecies concordance in response to different receptors. Concordance was positively related to ligand-binding domain sequence similarity and critical amino acid residues, indicating potential for efficient screening of important receptors for species prioritization in effects monitoring.
TOXICOLOGY IN VITRO
(2021)
Article
Mathematical & Computational Biology
Jill A. Franzosa, Jessica A. Bonzo, John Jack, Nancy C. Baker, Parth Kothiya, Rafal P. Witek, Patrick Hurban, Stephen Siferd, Susan Hester, Imran Shah, Stephen S. Ferguson, Keith A. Houck, John F. Wambaugh
Summary: The study evaluated chemical-induced changes in gene expression using differentiated HepaRG(TM) cells and a Bayesian framework that quantitatively modeled these changes through six transcription factors. The data provided insights into the molecular signaling network of HepaRG(TM) cell cultures.
NPJ SYSTEMS BIOLOGY AND APPLICATIONS
(2021)
Article
Environmental Sciences
Jiajun Han, Wen Gu, Holly Barrett, Diwen Yang, Song Tang, Jianxian Sun, Jiabao Liu, Henry M. Krause, Keith A. Houck, Hui Peng
Summary: The study identified five structural categories of PFAS prone to metabolism, with hydrolysis identified as a major metabolism pathway for diverse PFAS highly related to their structures.
ENVIRONMENTAL HEALTH PERSPECTIVES
(2021)
Article
Engineering, Environmental
Jiajun Han, Jesse Fu, Jianxian Sun, David Ross Hall, Diwen Yang, Donovan Blatz, Keith Houck, Carla Ng, Jon Doering, Carlie LaLone, Hui Peng
Summary: The study developed a quantitative interspecies thermal shift assay (QITSA) for investigating chemical-protein interactions across species, using liver fatty acid binding protein (L-FABP) as a case study. Results showed that PFOS exhibited the highest binding affinity to human L-FABP, with variations observed in binding affinities among different species. The experimental strategy implemented in this study may have implications for assessing the toxicity of other chemical contaminants in the future.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Food Science & Technology
Yooheon Park, Da-Woon Jung, Anne Milcamps, Masahiro Takeyoshi, Miriam N. Jacobs, Keith A. Houck, Atsushi Ono, Toine F. H. Bovee, Patience Browne, Nathalie Delrue, YunSook Kang, Hee-Seok Lee
Summary: This study introduced and validated an androgen receptor (AR) transactivation assay for the detection of AR agonists and antagonists using a stably transfected human prostate cancer cell line. The assay showed high concordance in chemical classifications and stability across different laboratories, with accurately predicted results.
FOOD AND CHEMICAL TOXICOLOGY
(2021)
Article
Genetics & Heredity
Dayne L. Filer, Piotr A. Mieczkowski, Alicia Brandt, Kelly L. Gilmore, Bradford C. Powell, Jonathan S. Berg, Kirk C. Wilhelmsen, Neeta L. Vora
Summary: Sequencing cell-free DNA can detect chromosomal abnormalities and Mendelian disorders in the prenatal period, but broad sequencing modalities are inefficient for noninvasive prenatal applications. A more targeted approach is recommended for noninvasive prenatal genotyping.
PRENATAL DIAGNOSIS
(2022)
Article
Pharmacology & Pharmacy
Keith A. Houck, Grace Patlewicz, Ann M. Richard, Antony J. Williams, Mahmoud A. Shobair, Marci Smeltz, M. Scott Clifton, Barbara Wetmore, Alex Medvedev, Sergei Makarov
Summary: Per- and polyfluoroalkyl substances (PFAS) are a group of chemicals of environmental concern due to their widespread presence and persistence. In this study, 142 PFAS were evaluated and some were found to be associated with various nuclear receptor activities, which can guide future predictive modeling for prioritizing chemicals for risk assessment.
Article
Multidisciplinary Sciences
Katharine L. Korunes, Jie Liu, Ruili Huang, Menghang Xia, Keith A. Houck, J. Christopher Corton
Summary: NF-kappa B is a crucial transcription factor involved in inflammation, immune response, and oncogenesis. A gene expression biomarker predictive of NF-kappa B modulation was developed and used to screen a large dataset, identifying a set of potential chemicals that could cause toxic effects through NF-kappa B.
Article
Environmental Sciences
Dayne L. Filer, Kate Hoffman, Robert M. Sargis, Leonardo Trasande, Christopher D. Kassotis
Summary: This study examined the concordance of in vitro testing in 3T3-L1 cells with a targeted literature review for 38 semivolatile environmental chemicals, and assessed the predictive utility of various expert models using ToxCast data against the set of 38 reference chemicals. The ToxPi models provided balanced accuracies ranging from 0.55 to 0.88, depending on the model specifications and reference set. Validation chemical testing correctly predicted 29 of 30 chemicals, indicating good adipogenic prediction performance for the best adapted model.
ENVIRONMENTAL HEALTH PERSPECTIVES
(2022)
Article
Toxicology
Agnes L. Karmaus, Kamel Mansouri, Kimberly T. To, Bevin Blake, Jeremy Fitzpatrick, Judy Strickland, Grace Patlewicz, David Allen, Warren Casey, Nicole Kleinstreuer
Summary: Regulatory agencies rely on rodent animal testing data to assess toxicity, but as new animal-free methods emerge, there is a need for reliable data to understand the variability and reproducibility of current methods and to train computational models.
TOXICOLOGICAL SCIENCES
(2022)
Article
Multidisciplinary Sciences
Alexander Medvedev, Matt Moeser, Liubov Medvedeva, Elena Martsen, Alexander Granick, Lydia Raines, Kristen Gorman, Benjamin Lin, Ming Zeng, Keith A. Houck, Sergei S. Makarov
Summary: Nuclear receptors (NR) are transcription factors that regulate cell functions and are important drug targets. A newly developed multiplex reporter assay allows simultaneous evaluation of ligand activity across all human NRs, providing highly reproducible and quantitative assessment of individual NR responses. This assay has the potential to study polypharmacology of NR ligands.
SCIENTIFIC REPORTS
(2022)
Article
Engineering, Environmental
Daniel L. Villeneuve, Brett R. Blackwell, Jenna E. Cavallin, Jacob Collins, John X. Hoang, Rachel N. Hofer, Keith A. Houck, Kathleen M. Jensen, Michael D. Kahl, Robin N. Kutsi, Anne S. Opseth, Kelvin J. Santana Rodriguez, Christopher Schaupp, Emma H. Stacy, Gerald T. Ankley
Summary: The effectiveness of previous in vitro screening for identifying PFAS capable of inducing estrogenic responses in fish exposed in vivo was evaluated. Exposure to different PFAS showed concentration-dependent increases in the expression of transcript coding for vitellogenin and estrogen receptor alpha, as well as reduced expression of insulin-like growth factor and apolipoprotein eb. The rank order of potency in vivo matched that determined in vitro, providing a benchmark for evaluating the potential estrogenic hazards of PFAS.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Toxicology
Jingjie Zhang, Xiaoqing Chang, Tessa L. Holland, David E. Hines, Agnes L. Karmaus, Shannon Bell, K. Monica Lee
Summary: In vitro methods provide mechanistic insight and human-relevant toxicological assessments. This study applies an in vitro to in vivo extrapolation approach to assess the toxicity of e-cigarette (EC) aerosols. Open-source physiologically based pharmacokinetic models are used in combination with reverse dosimetry to estimate the human equivalent administered doses. Different approaches are used to predict the doses considering the contributions from various ingredients. The study identifies critical factors for dose estimation and introduces an outcome-oriented approach to evaluate in vitro toxicity data for human risk assessment.
FRONTIERS IN TOXICOLOGY
(2022)
Review
Chemistry, Medicinal
Ann M. Richard, Ruili Huang, Suramya Waidyanatha, Paul Shinn, Bradley J. Collins, Inthirany Thillainadarajah, Christopher M. Grulke, Antony J. Williams, Ryan R. Lougee, Richard S. Judson, Keith A. Houck, Mahmoud Shobair, Chihae Yang, James F. Rathman, Adam Yasgar, Suzanne C. Fitzpatrick, Anton Simeonov, Russell S. Thomas, Kevin M. Crofton, Richard S. Paules, John R. Bucher, Christopher P. Austin, Robert J. Kavlock, Raymond R. Tice
Summary: The Tox21 project has conducted large-scale chemical screening since 2009, establishing the largest compound library to date, with specialized resources and capabilities from federal partners enriching the data. Different goals among partners led to three overlapping compound libraries, which complement each other and broaden the coverage range.
CHEMICAL RESEARCH IN TOXICOLOGY
(2021)