The data set includes source code for a "PBPK model template" that can be used to implement physiologically based pharmacokinetic (PBPK) models with various different structural designs and features. The data set also includes source code scripts that can be used to conduct timing experiments described in an associated manuscript by Bernstein et al. The manuscript will be submitted to a peer-reviewed scientific journal.

Source Code for the manuscript "Characterizing Variability and Uncertainty for Parameter Subset Selection in PBPK Models" -- This R code generates the results presented in this manuscript; the zip folder contains PBPK model files (for chloroform and DCM) and corresponding scripts to compile the models, generate human equivalent doses, and run sensitivity analysis.

The dataset includes source code that was used to perform analyses described in the manuscript "Evaluating Impact of Anatomical and Physiological Variability on Human Equivalent Doses Using PBPK Models" by Schacht et al.

We used systematic evidence map methods to summarize the available epidemiological and animal bioassay evidence for an expanded set of ~15,000 PFAS that were identified as PFAS by EPA's Center for Computational Toxicology and Exposure (CCTE). This work is a continuation of our previous 2022 and 2024 SEMs that inventoried evidence on a separate set of ~500 PFAS (Carlson et al, 2022, https://doi.org/10.1289/EHP10343; Radke et al, 2022, https://doi.org/10.1289/EHP11185; Carlson et al., 2024; https://doi.org/10.1289/EHP14191) and a 2023 evidence map on an additional 345 PFAS (Shirke et al. 2024, https://doi.org/10.1289/EHP13423 ). The comprehensive PFAS dashboard includes evidence identified from our past SEMs and completed US EPA assessments. This dataset is associated with the following publication: Shirke, A., E. Radke, R. Jones, B. Allen, C. Lin, A. Ross, N. Vetter, C. Lemeris, p. hartman, S. Eftim, A. Varghese, R. Blain, H. Hubbard, A. Williams, K. Thayer, and L. Carlson. Systematic Evidence Map for the Per- and Polyfluoroalkyl Substances (PFAS) Universe. ENVIRONMENTAL HEALTH PERSPECTIVES. National Institute of Environmental Health Sciences (NIEHS), Research Triangle Park, NC, USA, 0(0): 1-45, (2025).

The dataset consists of compilations of measured and calculated physicochemical property values for PCBs, PBDEs, PCDDs and PAHs. The properties included in this dataset are the octanol-water partition coefficient, melting point, vapor pressure and water solubility. The measured property values were obtained from a critical review of the scientific literature. The calculated values were obtained using the following applications: ACD/Percepta, ChemAxon Plugin Calculators, EPI Suite, NICEATM, Online Chemical Modeling Environment (OCHEM), OPERA, SPARC, and Toxicity Estimation Software Tool (T.E.S.T.). This dataset is associated with the following publication: Stevens, C., J. Patel, M. Koopmans, J. Olmstead, S. Hilal, N. Pope, E. Weber, and K. Wolfe. Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 194: 94-106, (2018).

This research effort describes a systematic evidence map of relevant health literature for ~150 Per and Polyfluoroalkyl Substances (PFAS). The literature search results, screening and tagging results, and data extractions are all available via download from the provided URLS from HERO, HAWC, and Tableau respectively. In addition, supplemental data files that capture the literature search synonyms, strings, and results are available in the excel file. The word file includes additional information about the results from searching gray literature and other resources consulted, as well as appendixes of human and animal design considerations. The full manuscript contains additional URLs and data with interactive visualizations. This dataset is associated with the following publication: Carlson, L., M. Angrish, A. Shirke, E. Radke-Farabaugh, B. Schulz, A. Kraft, R. Judson, G. Patlewicz, R. Blain, C. Lin, N. Vetter, C. Lemeris, P. Hartman, H. Hubbard, X. Arzuaga, A. Davis, L. Dishaw, I. Druwe, H. Hollinger, R. Jones, J. Kaiser, L. Lizarraga, P. Noyes, M. Taylor, A. Shapiro, A. Williams, and K. Thayer. Systematic Evidence Map for Over One Hundred and Fifty Per- and Polyfluoroalkyl Substances (PFAS). ENVIRONMENTAL HEALTH PERSPECTIVES. National Institute of Environmental Health Sciences (NIEHS), Research Triangle Park, NC, USA, 130(5): 1-20, (2022).

Data and code for "Grace Patlewicz, Ann M. Richard, Antony J. Williams, Richard S. Judson, Russell S. Thomas, Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing, Computational Toxicology, Volume 24, 2022, 100250, ISSN 2468-1113, https://doi.org/10.1016/j.comtox.2022.100250.". This dataset is associated with the following publication: 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).

The dataset contains the outputs for the analogue searches conducted for the chemical of interest, p,p'-DDD. This dataset is associated with the following publication: Lizarraga, L., J. Dean, J. Kaiser, S. Wesselkamper, J. Lambert, and J. Zhao. A Case Study on the Application of An Expert-driven Read-Across Approach in Support of Quantitative Risk Assessment of p,p’-Dichlorodiphenyldichloroethane. REGULATORY TOXICOLOGY AND PHARMACOLOGY. Elsevier Science Ltd, New York, NY, USA, 103: 301-313, (2019).