Science Inventory

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Williams, A., C. Grulke, K. Mansouri, AND T. Martin. 20190825 - CompTox Chemicals Dashboard providing access to experimental and predicted environmental fate and transport data (ACS Fall 2019). American Chemical Society Fall Meeting, San Diego, CA, August 25 - 29, 2019. https://doi.org/10.23645/epacomptox.9894101

Williams, A., C. Grulke, K. Mansouri, G. Patlewicz, AND A. Richard. 20190825 - Delivering an integrated data hub for per- and polyfluoroalkyl (PFAS) chemicals via the US EPA CompTox Chemicals Dashboard (ACS Fall 2019). American Chemical Society Fall Meeting, San Diego, CA, August 25 - 29, 2019. https://doi.org/10.23645/epacomptox.9820241

Williams, A., C. Grulke, K. Mansouri, J. Dunne, AND J. Edwards. 20190825 - Using open data, open services, and open source software to deliver the EPA CompTox Chemicals Dashboard (ACS Fall 2019). American Chemical Society Fall Meeting, San Diego, CA, August 25 - 29, 2019. https://doi.org/10.23645/epacomptox.9876005

Mansouri, K., A. Karmaus, J. Fitzpatrick, G. Patlewicz, P. Pradeep, D. Allen, W. Casey, AND N. Kleinstreuer. 20190925 - Collaborative Modeling Project for Predicting Acute Oral Toxicity (ASCCT). American Society for Cellular and Computational Toxicology (ASCCT) annual meeting, Gaithersburg, MD, September 25 - 26, 2019. https://doi.org/10.23645/epacomptox.9922490

Wetmore, B., R. Clewell, B. Cholewa, B. Parks, S. Pendse, M. Black, K. Mansouri, S. Haider, E. Berg, R. Judson, K. Houck, M. Martin, H. Clewell III, M. Andersen, R. Thomas, AND P. McMullen. Assessing Bioactivity-Exposure Profiles of Fruits and Vegetables in the BioMAP Profiling System. TOXICOLOGY IN VITRO. Elsevier Science Ltd, New York, NY, 54:41-57, (2019). https://doi.org/10.1016/j.tiv.2018.09.006

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.

Manganelli, S., A. Roncaglioni, K. Mansouri, R. Judson, E. Benfenati, A. Manganaro, AND P. Ruiz. Development, validation and integration of in silico models to identify androgen active chemicals. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, 220:204-215, (2019). https://doi.org/10.1016/j.chemosphere.2018.12.131

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.

Mansouri, K., R. Judson, A. Williams, AND N. Kleinstreuer. OPERA models for physicochemical properties, environmental fate and toxicological endpoints to support regulatory purposes. Presented at American Chemical Society Spring Meeting, Orlando, FL, March 31 - April 04, 2019.

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

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.

Leonard, J., C. Stevens, K. Mansouri, D. Chang, H. Pudukodu, S. Smith, AND C. Tan. A Workflow for Identifying Metabolically Active Chemicals to Complement in vitro Toxicity Screening. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 6:71-83, (2018).

McEachran, A., K. Mansouri, S. Newton, B. Beverly, J. Sobus, AND A. Williams. A comparison of three liquid chromatography (LC) retention time prediction models. TALANTA. Elsevier Science Ltd, New York, NY, 182:371-379, (2018). https://doi.org/10.1016/j.talanta.2018.01.022

Williams, A., A. McEachran, M. Strynar, Chris Grulke, K. Mansouri, G. Patlewicz, R. Sams, E. Schymanski, AND A. Richard. Accessing information for Per- & Polyfluoroalkyl Substances using the US EPA CompTox Chemistry Dashboard. Presented at American Chemical Society Fall Meeting, Boston, MA, August 19 - 23, 2018. https://doi.org/10.23645/epacomptox.7140953

Nicolas, C., K. Mansouri, P. McMullen, M. Minto, R. Clewell, M. Yoon, M. Phillips, G. Patlewicz, J. Wambaugh, AND H. Clewell III. Applying a Tiered Risk-based Approach to Prioritizing Thousands of Chemicals for Further Evaluation: A Comparison of Current High Throughput Computational Approaches . Presented at SETAC High Throuthput Screening and Environmental Risk Assessment, Durham, NC, April 16 - 18, 2018. https://doi.org/10.23645/epacomptox.6946037

Nicolas, C., K. Mansouri, P. McMullen, R. Clewell, M. Yoon, M. Phillips, G. Patlewicz, J. Wambaugh, AND H. Clewell. Applying a tiered risk-based approach to prioritizing thousands of chemicals for further evaluation: A comparison of current high throughput computational approaches. SOT 2018, San Antonio,TX, March 11 - 15, 2018. https://doi.org/10.23645/epacomptox.6837668

Mansouri, K., A. McEachran, Chris Grulke, A. Richard, R. Judson, AND A. Williams. Automated workflows for data curation and standardization of chemical structures for QSAR modeling. American Chemical Society Spring Meeting, New Orleans, LA, March 18 - 22, 2018.

Karmaus, A., K. Mansouri, J. Fitzpatrick, G. Patlewicz, D. Allen, W. Casey, AND N. Kleinstreuer. Collaboration to Develop Predictive Models for Acute Oral Systemic Toxicity. Presented at American Society for Cellular and Computational Toxicology (ASCCT), Bethesda, MD, September 11 - 12, 2018.

McEachran, A., K. Mansouri, H. Al-Ghoul, A. Chao, Chris Grulke, J. Sobus, AND A. Williams. Developing tools for high resolution mass spectrometry-based screening via the EPA’s CompTox Dashboard. Presented at ACS National Meeting and Exposition, Boston, MA, August 19 - 23, 2018. https://doi.org/10.23645/epacomptox.6991004

McEachran, A., K. Mansouri, H. Al-Ghoul, A. Chao, Chris Grulke, J. Sobus, AND A. Williams. Developing tools for high resolution mass spectrometry-based screening via the EPA’s CompTox Dashboard (ENTACT). Presented at EPA’s ENTACT Workshop, Research Triangle Park, NC, August 13 - 15, 2018. https://doi.org/10.23645/epacomptox.7056158

Manganelli, S., A. Roncaglioni, K. Mansouri, R. Judson, E. Benfenati, A. Manganaro, AND P. Ruiz. Development, validation and integration of (Q)SAR models to identify androgen active chemicals. 18th International Conference on QSAR in Environmental and Health Sciences, BledS, June 11 - 15, 2018. https://doi.org/10.1016/j.chemosphere.2018.12.131

Ulrich, E., D. Mills, J. McCord, Chris Grulke, A. Richard, S. Newton, K. Hibbert, N. Tulve, K. Mansouri, A. Williams, AND J. Sobus. Exploring Exposomics Using Non-Targeted Analysis. Johns Hopkins University, Department Seminar for Department of Environmental Health and Engineering, Baltimore, MD, September 25, 2018.

Strope, C., K. Mansouri, H. Clewell, J. Rabinowitz, C. Stevens, AND J. Wambaugh. High-Throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling. SCIENCE OF THE TOTAL ENVIRONMENT. Elsevier BV, AMSTERDAM, Netherlands, 615:150-160, (2018). https://doi.org/10.1016/j.scitotenv.2017.09.033

Leonard, J., H. El-Masri, C. Stevens, K. Mansouri, AND C. Tan. Integrating Exposure, Pharmacokinetics, And Dosimetry With In Vitro Dose-Response Data To Evaluate Chemical Risk. 2018 SOT Annual Meeting and ToxExpo, San Antonio, TX, March 11 - 15, 2018.