Science Inventory

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Sobus, J., E. Ulrich, S. Newton, A. Williams, A. Richard, C. Grulke, A. McEachran, J. Grossman, A. Chao, K. Phillips, K. Dionisio, AND K. Isaacs. Assessing Chemical Exposure from Plastics Using High-Resolution Mass Spectrometry. Presentation at the Program on Plastics, Ecosystems, and Public Health: Northwestern University, Evanston, IL, May 13, 2019.

Ulrich, E., J. Sobus, S. Newton, Chris Grulke, A. Richard, R. Singh, A. McEachran, K. Phillips, J. Wambaugh, K. Isaacs, A. Williams, AND A. Chao. Cheminformatics and non-targeted analysis: A two-way street. 2019 Spring ACS Meeting, Orlando, Florida, March 31 - April 04, 2019.

Williams, A., A. McEachran, Chris Grulke, E. Ulrich, AND J. Sobus. Cheminformatics approaches to support chemical identification delivered via the EPA CompTox Chemicals Dashboard. Presented at American Chemical Society Spring meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8009495

Williams, A., C. Grulke, A. McEachran, E. Schymanski, J. Sobus, E. Ulrich, A. Richard, J. Dunne, AND J. Edwards. CompTox Chemicals Dashboard: Data and Tools to Support Chemical and Environmental Risk Assessment and the ENTACT project . Presented at American Chemical Society Spring meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8101661

Chalk, S., Chris Grulke, AND A. Williams. Consistency Checking the Experimental Data Available from the USEPA NCCT CompTox Database. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019.

Sayre, R., J. Wambaugh, AND C. Grulke. Database of Pharmacokinetic Time-Series Data and Parameters for Environmental Chemicals (NCSOT). 2019 NCSOT Annual Meeting, RTP, North Carolina, October 07, 2019. https://doi.org/10.23645/epacomptox.11388180

Sayre, R., J. Wambaugh, AND C. Grulke. Database of Pharmacokinetic Time-Series Data and Parameters for Evaluating the Safety of Environmental Chemicals. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8023229

Sayre, R., J. Wambaugh, AND Chris Grulke. Database of pharmacokinetic time-series data and parameters for environmental chemicals. Presented at SOT Annual Meeting, Baltimore, MD, March 10 - 14, 2019. https://doi.org/10.23645/epacomptox.7844492

Sobus, J., E. Ulrich, J. Grossman, A. Chao, S. Newton, A. Williams, A. Richard, C. Grulke, A. McEachran, R. Singh, AND K. Mansouri. Design and Initial Findings of EPA's Non-Targeted Analysis Collaborative Trial (ENTACT). 2019 ASMS Annual Conference, Atlanta,GA, June 02 - 06, 2019.

Grulke, C., A. Williams, A. Singh, AND J. Edwards. Developing an Integrated Model Management Solution to Assure Quality of Predicted Data at the US EPA’s National Center of Computational Toxicology. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8089379

Williams, A., C. Grulke, J. Dunne, AND J. Edwards. EPA CompTox Chemicals Dashboard: An Online Resource for Environmental Chemists. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8101238

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

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

Ulrich, E., J. Sobus, Chris Grulke, A. Richard, S. Newton, M. Strynar, K. Mansouri, AND A. Williams. EPA's Non-Targeted Analysis Collaborative Trial. Spring 2019 American Chemical Society meeting, Orlando, FL, March 31 - April 04, 2019.

Lougee, R., A. Richard, Chris Grulke, AND A. Williams. Evaluation of the Chemotype-Enrichment Workflow: A Tool for Independent Evaluation of Biological Activity Thresholds and a Comparison with QSAR Methods. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.7973348

Williams, A., Chris Grulke, AND E. Schymanski. Informatics Approaches supporting UVCB Chemicals in the US-EPA CompTox Chemicals Dashboard (SETAC NA). Society of Environmental Toxicology and Chemistry NA 40th annual meeting, Toronto, Ontario, CANADA, November 03 - 07, 2019. https://doi.org/10.23645/epacomptox.10269617

Grulke, C., I. Thillainadarajah, P. Brown, A. Williams, AND A. Richard. Mapping of chemical identifiers to DSSTox to enable data integration in the US-EPA CompTox Chemicals Dashboard. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8089133

Mansouri, K., N. Cariello, A. Korotcov, V. Tkachenko, C. Grulke, C. Sprankle, D. Allen, W. Casey, N. Kleinstreuer, AND A. Williams. Open‑source QSAR models for pKa prediction using multiple machine learning approaches. Journal of Cheminformatics. Springer, New York, NY, 11(60):1-20, (2019). https://doi.org/10.1186/s13321-019-0384-1

Williams, A., C. Grulke, G. Patlewicz, A. Richard, R. Judson, K. Friedman, J. Dunne, J. Edwards, A. Chao, T. Transue, T. Cathey, E. Ulrich, J. Sobus, I. Shah, J. Wambaugh, AND E. Schymanski. Scientific abstracts for presentations to the Society of Environmental Toxicology and Chemistry 2019 annual meeting. Society of Environmental Toxicology and Chemistry NA 40th annual meeting, Toronto, Ontario, CANADA, November 03 - 07, 2019.

Grulke, Chris, G. Patlewicz, B. Meyer, A. Williams, AND A. Richard. Structure-based categorization of Per- & Polyfluoroalkyl substances in the DSSTox database and EPA’s ToxCast inventory using Markush representations. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8022443

Ulrich, E., J. Sobus, C. Grulke, A. Richard, E. Schymanski, S. Newton, M. Strynar, K. Mansouri, R. Singh, J. McCord, K. Isaacs, J. Wambaugh, AND A. Williams. Talk for Concawe- Environmental Science for EU refining group, June 28, 2019- Webcast. WEBCAST: Talk for Concawe- Environmental Science for EU refining group, webinar, June 28, 2019.

Sobus, J., E. Ulrich, J. Grossman, A. Chao, S. Newton, A. Williams, A. Richard, C. Grulke, A. McEachran, R. Singh, AND H. Al-Ghoul. The ENTACT Story: Using US EPA Resources to Evaluate and Enhance Non-target Workflows. SWEMSA 2019 Conference, Munich, GERMANY, October 21 - 23, 2019. https://doi.org/10.23645/epacomptox.11354282

Grulke, C., E. Ulrich, M. Strynar, J. Sobus, A. Williams, AND A. Richard. The True Positives in EPA's Non-Targeted Analysis Collaborative Trial (ENTACT). Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8089232

Williams, A., C. Grulke, G. Patlewicz, AND A. Richard. The US-EPA CompTox Chemicals Dashboard – a web-based database and information hub for over five thousand per- & polyfluoroalkyl chemical substances (SETAC NA). Society of Environmental Toxicology and Chemistry NA 40th annual meeting (SETAC), Toronto, Ontario, CANADA, November 03 - 07, 2019. https://doi.org/10.23645/epacomptox.10269368

Williams, A., C. Grulke, R. Judson, J. Wambaugh, J. Dunne, AND J. Edwards. US-EPA CompTox Chemicals Dashboard - a Web-based Data Integration Hub for Environmental Chemistry Data. Presented at American Chemical Society Spring meeting, Orlando, FL, March 31 - April 04, 2019. https://doi.org/10.23645/epacomptox.8088911