Science Inventory

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Buckley, T., P. Egeghy, K. Isaacs, A. Richard, C. Ring, R. Sayre, J. Sobus, R. Thomas, E. Ulrich, J. Wambaugh, AND A. Williams. Cutting-edge computational chemical exposure research at the U.S. Environmental Protection Agency. ENVIRONMENT INTERNATIONAL. Elsevier B.V., Amsterdam, Netherlands, 178:108097, (2023). https://doi.org/10.1016/j.envint.2023.108097

Richard, A., R. Lougee, M. Adams, H. Hidle, C. Yang, J. Rathman, T. Magdziarz, A. Williams, G. Patlewicz, AND B. Bienfait. A New CSRML Structure-Based Fingerprint Method for Profiling and Categorizing Per- and Polyfluoroalkyl Substances (PFAS). CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, 36(3):508-534, (2023). https://doi.org/10.1021/acs.chemrestox.2c00403

Carstens, K., T. Freudenrich, K. Wallace, S. Choo, A. Carpenter, M. Smeltz, M. Clifton, Matthew Henderson, A. Richard, G. Patlewicz, B. Wetmore, K. Friedman, AND T. Shafer. Evaluation of Per- and Polyfluoroalkyl Substances (PFAS) In Vitro Toxicity Testing for Developmental Neurotoxicity. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, 36(3):402-419, (2023). https://doi.org/10.1021/acs.chemrestox.2c00344

Patlewicz, G., A. Richard, A. Williams, R. Judson, AND R. Thomas. Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 24:100250, (2022). https://doi.org/10.1016/j.comtox.2022.100250

Adams, M., H. Hilde, D. Chang, A. Richard, A. Williams, I. Shah, AND G. Patlewicz. Development of a CSRML version of the Analog identification Methodology (AIM) fragments and their evaluation within the Generalised Read-Across (GenRA) approach. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 25:100256, (2023). https://doi.org/10.1016/j.comtox.2022.100256

Sinclair, G., I. Thillainadarajah, B. Meyer, V. Samano, S. Sivasupramaniam, L. Adams, E. Willighagen, A. Richard, M. Walker, AND A. Williams. Wikipedia on the CompTox Chemicals Dashboard: Connecting Resources to Enrich Public Chemical Data. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, 62(20):4888-4905, (2022). https://doi.org/10.1021/acs.jcim.2c00886

Lowe, C., K. Isaacs, A. McEachran, C. Grulke, J. Sobus, E. Ulrich, A. Richard, A. Chao, J. Wambaugh, AND A. Williams. Predicting compound amenability with liquid chromatography-mass spectrometry to improve non-targeted analysis. Analytical and Bioanalytical Chemistry. Springer, New York, NY, 413(30):7495-7508, (2021). https://doi.org/10.1007/s00216-021-03713-w

Williams, A., L. Gaines, C. Grulke, C. Lowe, G. Sinclair, V. Samano, I. Thillainadarajah, B. Meyer, G. Patlewicz, AND A. Richard. Assembly and Curation of Lists of Per- and Polyfluoroalkyl Substances (PFAS) to Support Environmental Science Research. Frontiers in Environmental Science. Frontiers, Lausanne, Switzerland, 10:850019, (2022). https://doi.org/10.3389/fenvs.2022.850019

Richard, A., H. Hidle, G. Patlewicz, AND A. Williams. Identification of Branched and Linear Forms of PFOA and Potential Precursors: A User-Friendly SMILES Structure-based Approach. Frontiers in Environmental Science. Frontiers, Lausanne, Switzerland, 10:865488, (2022). https://doi.org/10.3389/fenvs.2022.865488

Wang, Z., A. Buser, I. Cousins, S. Demattio, W. Drost, O. Johansson, K. Ohno, G. Patlewicz, A. Richard, G. Walker, G. White, AND E. Leinala. A New OECD Definition for Per- and Polyfluoroalkyl Substances. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, 55(23):15575-15578, (2021). https://doi.org/10.1021/acs.est.1c06896

Wang, J., A. Richard, A. Murr, A. Buckalew, R. Lougee, Mahmoud A. Shobair, D. Hallinger, S. Laws, AND T. Stoker. Expanded High-Throughput Screening and Chemotype-Enrichment Analysis of the Phase II:e1k ToxCast Library for Human Sodium-Iodide Symporter (NIS) Inhibition. Archives of Toxicology. Springer, New York, NY, 95(5):1723-1737, (2021). https://doi.org/10.1007/s00204-021-03006-2

Yang, C., M. Cronin, K. Arvidson, B. Bienfait, S. Enoch, B. Heldreth, B. Hobocienski, K. Muldoon-Jacobs, Y. Lan, J. Madden, T. Magdziarz, J. Marusczyk, A. Mostrag, M. Nelms, D. Neagu, K. Przybylak, J. Rathman, J. Park, A. Richarz, A. Richard, J. Ribiero, O. Sacher, C. Schwab, V. Vitcheval, P. Volarath, AND A. Worth. COSMOS next generation – A public knowledge base leveraging chemical and biological data to support the regulatory assessment of chemicals. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 19:100175, (2021). https://doi.org/10.1016/j.comtox.2021.100175

Nyffeler, J., C. Willis, R. Lougee, A. Richard, K. Friedman, AND J. Harrill. Bioactivity screening of environmental chemicals using imaging-based high-throughput phenotypic profiling. TOXICOLOGY AND APPLIED PHARMACOLOGY. Academic Press Incorporated, Orlando, FL, 389:114876, (2020). https://doi.org/10.1016/j.taap.2019.114876

Richard, A., R. Huang, S. Waidyanatha, P. Shinn, B. Collins, I. Thillainadarajah, Chris Grulke, A. Williams, R. Lougee, R. Judson, K. Houck, Mahmoud A. Shobair, C. Yang, J. Rathman, A. Yasgar, S. Fitzpatrick, A. Simeonov, R. Thomas, K. Crofton, R. Paules, J. Bucher, C. Austin, R. Kavlock, AND R. Tice. The Tox21 10K Compound Library: Collaborative Chemistry Advancing Toxicology. CHEMICAL RESEARCH IN TOXICOLOGY. American Chemical Society, Washington, DC, 34(2):189-216, (2021). https://doi.org/10.1021/acs.chemrestox.0c00264

Nelms, M., R. Lougee, D. Roberts, A. Richard, AND G. Patlewicz. Comparing and contrasting the coverage of publicly available structural alerts for protein binding. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 12:100100, (2019). https://doi.org/10.1016/j.comtox.2019.100100

Friedman, K., M. Gagne, L. Loo, P. Karamertzanis, T. Netzeva, T. Sobanski, J. Franzosa, A. Richard, R. Lougee, A. Gissi, J. Lee, M. Angrish, J. Dorne, S. Foster, K. Raffaele, T. Bahadori, M. Gwinn, J. Lambert, M. Whelan, M. Rasenberg, T. Barton-Maclaren, AND R. Thomas. Utility of In Vitro Bioactivity as a Lower Bound Estimate of In Vivo Adverse Effect Levels and in Risk-Based Prioritization. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 173(1):202-225, (2020). https://doi.org/10.1093/toxsci/kfz201

Grulke, C., A. Williams, I. Thillainadarajah, AND A. Richard. EPA’s DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 12:100096, (2019). https://doi.org/10.1016/j.comtox.2019.100096

Mansouri, K., N. Kleinstreuer, R. Judson, A. Williams, I. Shah, AND A. Richard. CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. ENVIRONMENTAL HEALTH PERSPECTIVES. National Institute of Environmental Health Sciences (NIEHS), Research Triangle Park, NC, 128(2):27002, (2020). https://doi.org/10.1289/EHP5580

Kosnik, M., J. Strickland, S. Marvel, D. Wallis, K. Wallace, A. Richard, D. Reif, AND T. Shafer. Concentration-Response Evaluation of ToxCast Compounds for Multivariate Activity Patterns of Neural Network Function. Archives of Toxicology. Springer, New York, NY, 94:469-484, (2020). https://doi.org/10.1007/s00204-019-02636-x

Patlewicz, G., A. Richard, A. Williams, C. Grulke, R. Sams, J. Lambert, Pamela Noyes, M. DeVito, R. Hines, M. Strynar, A. GuiseppiElie, AND R. Thomas. A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing. ENVIRONMENTAL HEALTH PERSPECTIVES. National Institute of Environmental Health Sciences (NIEHS), Research Triangle Park, NC, 127(1):1-12, (2019). https://doi.org/10.1289/EHP4555

Ulrich, E., J. Sobus, Chris Grulke, A. Richard, S. Newton, M. Strynar, K. Mansouri, AND A. Williams. EPA’s non-targeted analysis collaborative trial (ENTACT): genesis, design, and initial findings. Analytical and Bioanalytical Chemistry. Springer, New York, NY, 411(4):853-866, (2019). https://doi.org/10.1007/s00216-018-1435-6

Wang, J., D. Hallinger, A. Murr, A. Buckalew, R. Lougee, A. Richard, S. Laws, AND T. Stoker. High-Throughput Screening and Chemotype-Enrichment Analysis of ToxCast Phase II Chemicals Evaluated for Human Sodium-Iodide Symporter (NIS) Inhibition. ENVIRONMENT INTERNATIONAL. Elsevier B.V., Amsterdam, Netherlands, 126:377-386, (2019). https://doi.org/10.1016/j.envint.2019.02.024

Sobus, J., J. Grossman, A. Chao, R. Singh, A. Williams, Chris Grulke, A. Richard, S. Newton, A. McEachran, AND E. Ulrich. Using Prepared Mixtures of ToxCast Chemicals to Evaluate Non-Targeted Analysis (NTA) Method Performance. Analytical and Bioanalytical Chemistry. Springer, New York, NY, 411(4):835-851, (2019). https://doi.org/10.1007/s00216-018-1526-4

Sobus, J., J. Wambaugh, K. Isaacs, A. Williams, A. McEachran, A. Richard, Chris Grulke, E. Ulrich, J. Rager, M. Strynar, AND S. Newton. Integrating tools for non-targeted analysis research and chemical safety evaluations at the US EPA. Journal of Exposure Science and Environmental Epidemiology . Nature Publishing Group, London, Uk, 28:411-426, (2018). https://doi.org/10.1038/s41370-017-0012-y

Strickland, J., M. Martin, A. Richard, K. Houck, AND Tim Shafer. Screening the ToxCast phase II libraries for alterations in network function using cortical neurons grown on multi-well microelectrode array (mwMEA) plates. Archives of Toxicology. Springer, New York, NY, 92(1):487-500, (2018). https://doi.org/10.1007/s00204-017-2035-5