Science Inventory

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Martin, T. Best practices on how to select, apply and interpret supervised and unsupervised clustering and classification approaches. NIEHS Clustering and Classification Workshop, Cincinnati, OH, October 03 - 04, 2022. https://doi.org/10.23645/epacomptox.21253869

Charest, N., C. Ramsland, T. Martin, AND A. Williams. Comparative Analysis of Applicability Domain Research. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20505573

Berg, C., B. Crone, B. Gullett, M. Higuchi, M. Krause, P. Lemieux, T. Martin, E. Shields, E. Struble, E. Thoma, AND A. Whitehill. Developing innovative treatment technologies for PFAS-containing wastes. JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION. Air & Waste Management Association, Pittsburgh, PA, 72(6):540-555, (2022). https://doi.org/10.1080/10962247.2021.2000903

Ramsland, C., G. Sinclair, T. Martin, AND A. Williams. Development of PFAS bioconcentration models using online data sources and python-based machine learning. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20493114

Lowe, C., N. Charest, C. Ramsland, T. Martin, AND A. Williams. Development of a Water Solubility Dataset and Machine Learning Models to Support Exposure Assessment. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20510667

Martin, T., V. Tkachenko, AND A. Williams. Evaluating chemical alternatives using the Hazard Comparison Dashboard. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20481639

Harten, P., T. Martin, D. Chang, AND D. Young. Finding Potential Replacements for TRI Solvents Using the Environmental Impact of the Average Solvent. JOURNAL OF SOLUTION CHEMISTRY. Plenum Press, New York, NY, 51:838-849, (2022). https://doi.org/10.1007/s10953-022-01174-y

Charest, N., C. Ramsland, C. Lowe, T. Martin, AND A. Williams. Low Dimensional Chemical Spaces Via Manifold Learning. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20503365

Martin, T., G. Sinclair, C. Ramsland, N. Charest, AND A. Williams. Modeling via the WebTEST2.0 Platform. UNC Professors, Chapel Hill, North Carolina, February 11, 2022. https://doi.org/10.23645/epacomptox.19149029

Mansouri, K., T. Martin, X. Chang, D. Allen, A. Williams, AND N. Kleinstreuer. OPERA models supporting regulatory needs. ASCCT, RTP, NC, October 19 - 21, 2022. https://doi.org/10.23645/epacomptox.22018232

Williams, A., C. Lowe, G. Sinclair, T. Martin, AND V. Tkachenko. Structure standardization approaches for mass spectrometry data integration. American Chemical Society (ACS) Fall 2022 National Meeting, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20601201

Martin, T., G. Sinclair, C. Ramsland, N. Charest, S. Kolmar, C. Lowe, AND A. Williams. WebTEST 2.0: A database centered modeling platform for building and deploying QSAR models. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20481597

Williams, A., T. Martin, Chris Grulke, AND K. Mansouri. Accessing bulk predicted QSAR data via batch search functionality in the CompTox Chemicals Dashboard (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15074892

Pradeep, P., R. Judson, D. DeMarini, Nagalakshmi Keshava, T. Martin, J. Dean, C. Gibbons, A. Simha, S. Warren, M. Gwinn, AND G. Patlewicz. An Evaluation of Existing QSAR Models and Structural Alerts and Development of New Ensemble Models for Genotoxicity Using a Newly Compiled Experimental Dataset. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 18:100167, (2021). https://doi.org/10.1016/j.comtox.2021.100167

Lambert, J., T. Martin, AND A. Williams. An Introduction to the CompTox Chemicals Dashboard and New Proof-of-Concept Applications. US Food and Drug Administration Virtual Webinar, NA, Virtual, January 26, 2021.

Mansouri, K., A. Karmaus, J. Fitzpatrick, G. Patlewicz, P. Pradeep, D. Alberga, N. Alepee, T. Allen, D. Allen, V. Alves, C. Andrade, T. Auernhammer, D. Ballabio, S. Bell, E. Benfenati, S. Bhattacharya, J. Bastos, S. Boyd, J. Brown, S. Capuzzi, Y. Chushak, H. Ciallella, A. Clark, V. Consonni, P. Daga, S. Ekins, S. Farag, M. Fedorov, D. Fourches, D. Gadaleta, F. Gao, J. Gearhart, G. Goh, J. Goodman, F. Grisoni, C. Grulke, T. Hartung, M. Hirn, P. Karpov, A. Korotcov, G. Lavado, M. Lawless, X. Li, T. Luechtefeld, F. Lunghini, G. Mangiatordi, G. Marcou, D. Marsh, T. Martin, A. Mauri, E. Muratov, G. Myatt, D. Nguyen, O. Nicolotti, AND R. Note. CATMoS: Collaborative Acute Toxicity Modeling Suite. ENVIRONMENTAL HEALTH PERSPECTIVES. National Institute of Environmental Health Sciences (NIEHS), Research Triangle Park, NC, 129(4):47013, (2021). https://doi.org/10.1289/EHP8495

Dilger, J., T. Martin, B. Wilkins, B. Bohrer, K. Thoreson, AND P. Fedick. Detection and toxicity modeling of anthraquinone dyes and chlorinated side products from a colored smoke pyrotechnic reaction. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, 287(Part 1):131845, (2022). https://doi.org/10.1016/j.chemosphere.2021.131845

Martin, T., G. Sinclair, C. Ramsland, AND A. Williams. Development of models to predict physicochemical properties of PFAS. 2021 Fall ACS Meeting, Cincinnati, OH, August 22 - 26, 2021. https://doi.org/10.23645/epacomptox.15405891

Ramsland, C., G. Sinclair, T. Martin, AND A. Williams. Development of skin sensitization, skin irritation, and eye irritation models using online data sources and Python-based machine learning. American Chemical Society (ACS) Fall 2021 National Meeting, Atlanta, GA, August 22 - 26, 2021. https://doi.org/10.23645/epacomptox.17431424

Lowe, C., G. Sinclair, C. Ramsland, T. Martin, Chris Grulke, AND A. Williams. Establishing Best Practices for Water Solubility Dataset Curation. American Chemical Society (ACS) Fall 2021 National Meeting, Virtual, NC, August 22 - 26, 2021. https://doi.org/10.23645/epacomptox.15420534

Lowe, C., G. Sinclair, C. Ramsland, T. Martin, Chris Grulke, AND A. Williams. Establishing Best Practices for Water Solubility Dataset Curation (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.16539939

Martin, T., A. Williams, AND V. Tkachenko. Estimation of Toxicity via T.E.S.T. (v5.1) and WebTEST (QSAR 2021). QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15074211

Martin, T. Extract physicochemical property, environmental fate, and bioaccumulation data from public sources. U.S. Environmental Protection Agency, Washington, DC, 2021.

Patlewicz, G., J. Dean, C. Gibbons, R. Judson, Nagalakshmi Keshava, L. Vegosen, T. Martin, P. Pradeep, A. Simha, S. Warren, M. Gwinn, AND D. Demarini. Integrating publicly available information to screen potential candidates for chemical prioritization under the Toxic Substances Control Act: A proof of concept case study using genotoxicity and carcinogenicity. Computational Toxicology. Elsevier B.V., Amsterdam, Netherlands, 20:100185, (2021). https://doi.org/10.1016/j.comtox.2021.100185

Vegosen, L. AND T. Martin. QSAR Model Development for Skin Sensitization. QSAR 2021 International Workshop on QSAR in Environmental and Health Sciences, Virtual, NC, June 07 - 10, 2021. https://doi.org/10.23645/epacomptox.15070311