Science Inventory

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Sobus, J., K. Phillips, J. Grossman, A. Chao, A. Williams, C. Grulke, A. Richard, A. McEachran, AND E. Ulrich. Cross-Laboratory Comparison of Non-Targeted Analysis Method Performance using Complex Synthetic Mixtures (GC-Orbitrap Users Group). GC-Orbitrap Users Group, Virtual, NC, March 05, 2024. https://doi.org/10.23645/epacomptox.25447045

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

Sobus, J., K. Phillips, J. Grossman, A. Chao, A. Williams, C. Grulke, A. Richard, A. McEachran, AND E. Ulrich. Cross-Laboratory Comparison of Non-Targeted Analysis Method Performance using Complex Synthetic Mixtures. Pittcon, Philadelphia, PA, March 18 - 22, 2023. https://doi.org/10.23645/epacomptox.22294456

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

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

Carstens, K., T. Freudenrich, K. Wallace, S. Choo, A. Carpenter, A. Richard, G. Patlewicz, B. Wetmore, K. Friedman, AND T. Shafer. Evaluation of Per- and Poly fluoroalkyl Substances (PFAS) in vitro toxicity testing for developmental neurotoxicity (SOT 2023). Presented at Society of Toxicology 62nd Annual Meeting and ToxExpo 2023, Nashville, TN, March 19 - 23, 2023. https://doi.org/10.23645/epacomptox.22714213

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

Chang, D., K. Fay, K. Mansouri, K. Markey, J. Prindiville, G. Patlewicz, M. Lewis, M. Shobair, E. Saluck, AND A. Richard. Use of Supervised Learning Approaches with Hierarchical Fragment-based Representations (ToxPrints) to Characterize Mode-of-Action in Aquatic Fish Toxicity. SERMACS, Durham, NC, October 25 - 28, 2023. https://doi.org/10.23645/epacomptox.24790593

Wambaugh, J., K. Paul-Friedman, A. Harrill, K. Isaacs, T. Buckley, J. Cowden, C. Deisenroth, M. Devito, P. Egeghy, J. Harrill, S. Hunter, R. Judson, A. Richard, C. Ring, R. Sayre, Amar V. Singh, J. Sobus, E. Ulrich, B. Wetmore, A. Williams, AND R. Thomas. A Vision for Next Generation Risk Assessment at the U.S. Environmental Protection Agency. RISK-HUNT3R Face-to-Face Kickoff Meeting, Egmond aan Zee, NETHERLANDS, July 05 - 07, 2022. https://doi.org/10.23645/epacomptox.20498850

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

Williams, A., L. Gaines, C. Lowe, I. Thillainadarajah, B. Meyer, G. Patlewicz, AND A. Richard. Assembly and curation of a list of per- and polyfluoroalkyl substances (PFAS) to support environmental science research. Society of Toxicology, San Diego, CA, March 27 - 31, 2022. https://doi.org/10.23645/epacomptox.19358174

Lowe, C., N. Charest, C. Ramsland, T. Martin, A. Richard, AND A. Williams. Benchmarking novel curation strategies for large publicly available water solubility compilations. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20513922

Sinclair, G., C. Lowe, N. Charest, C. Ramsland, T. Martin, A. Richard, AND A. Williams. Benchmarking novel curation strategies for large publicly available water solubility compilations (ACS). ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20993776

Williams, A., G. Sinclair, I. Thillainadarajah, B. Meyer, V. Samano, AND A. Richard. Cheminformatics approaches supporting UVCB chemical representation in the US-EPA CompTox Chemicals Dashboard. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20497017

Williams, A., L. Gaines, G. Sinclair, C. Lowe, I. Thillainadarajah, B. Meyer, G. Patlewicz, AND A. Richard. Comparison of list of per- and polyfluoroalkyl substances (PFAS) based on different definitions. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20518380

Buckley, T., A. Biales, P. Egeghy, A. Richard, J. Sobus, E. Ulrich, K. Isaacs, J. Wambaugh, C. Ring, R. Sayre, Tom Purucker, A. Williams, AND R. Thomas. Defining the Cutting-Edge to the US EPA's Computational Exposure Science. ISES, Lisbon, PORTUGAL, September 25 - 29, 2022. https://doi.org/10.23645/epacomptox.21121363

Richard, A. EPA’s DSSTox Database: The strategic role and requirements of chemical curation. Cheminformatics Resources of US Governmental Organizations Workshop (Food and Drug Administration), Virtual, NC, May 09, 2022. https://doi.org/10.23645/epacomptox.19733506

Carstens, K., T. Freudenrich, K. Wallace, S. Choo, A. Carpenter, A. Richard, G. Patlewicz, B. Wetmore, K. Paul-Friedman, AND T. Shafer. Evaluation of Per- and Poly fluoroalkyl Substances (PFAS) in vitro toxicity testing for developmental neurotoxicity. American Society for Cellular and Computational Toxicology (ASCCT) Conference, Durham, NC, October 19 - 21, 2022. https://doi.org/10.23645/epacomptox.21859527

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

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. NTA Focused Topic Meeting (SETAC), Durham, NC, May 22 - 26, 2022. https://doi.org/10.23645/epacomptox.19765663

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 (Tropsha). UNC Tropsha, Chapel Hill, North Carolina, February 11, 2022. https://doi.org/10.23645/epacomptox.19149770

Sinclair, G., I. Thillainadarajah, B. Meyer, V. Samano, S. Sivasupramaniam, L. Adams, A. Richard, AND A. Williams. Structured extraction of comprehensive chemical data from Wikipedia. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20496756

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. ASCCT, Chapel Hill, NC, October 19 - 21, 2022. https://doi.org/10.23645/epacomptox.21231461

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

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