The data set includes source code that implements a PBPK template model applicable to PFAS. It includes data digitized from Kim et al. (2018), Kim et al. (2019), and Loccisano et al. (2012) used to show the capability of the template to replicate published PFAS PBPK models. The template model is described in a paper that is in review at the journal Toxicological Sciences.

The data set includes source code that implements a PBPK model template that has been extended with features capable of implementing models for volatile organic compounds (VOCs). It also includes data from the U.S. EPA IRIS assessments for DCM (2011) and methanol (2013) and data from Sasso et al. (2013), Ramsey and Andersen (1984), and Yoon et al. (2007) used to show the ability of the template to replicate published VOC PBPK models. The extension of the model template is described in a paper that will be submitted to the journal Toxicological Sciences.

Contains values from pbpk models for each study on n-butanol effects. This dataset is associated with the following publication: Segal, D., A. Bale, L. Phillips, A. Sasso, P. Schlosser, C. Starkey, and S. Makris. Issues in Assessing the Health Risks of n-Butanol. JOURNAL OF APPLIED TOXICOLOGY. John Wiley & Sons, Ltd., Indianapolis, IN, USA, 40(1): 72-86, (2020).

Functions and data tables for simulation and statistical analysis of chemical toxicokinetics ("TK") as in Pearce et al. (2017) . Chemical-specific in vitro data have been obtained from relatively high throughput experiments. Both physiologically-based ("PBTK") and empirical (e.g., one compartment) "TK" models can be parameterized for several hundred chemicals and multiple species. These models are solved efficiently, often using compiled (C-based) code. This dataset is associated with the following publication: Pearce , R., C. Strope , W. Setzer , N. Sipes , and J. Wambaugh. (Journal of Statistical Software) HTTK: R Package for High-Throughput Toxicokinetics. Journal of Statistical Software. American Statistical Association, Alexandria, VA, USA, 79(4): 1-26, (2017).

The data is related to all figures and tables presented in the journal article. All data is written using the SAS software data format. This dataset is associated with the following publication: Zartarian, V., J. Xue, R. Tornero-Velez, and J. Brown. Children’s Lead Exposure: A Multimedia Modeling Analysis to Guide Public Health Decision-Making. ENVIRONMENTAL HEALTH PERSPECTIVES. National Institute of Environmental Health Sciences (NIEHS), Research Triangle Park, NC, USA, 125(9): 1-10, (2017).

a database of human biomonitoring guidance values. This dataset is not publicly accessible because: It's publicly available at https://www.intlexposurescience.org/i-hbm/. It can be accessed through the following means: go to https://www.intlexposurescience.org/i-hbm/. Format: a database of human biomonitoring guidance values. This dataset is associated with the following publication: Macey, K., R. Lange, P. Apel, D. Poddalgoda, A. Calafat, M. Kolossa-Gehring, J. LaKind, L. Melnyk, S. Nakayama, A. St-Armand, and T. Pollock. Human biomonitoring health-based guidance values: A case study of the HB2GV Dashboard and DEHP. INTERNATIONAL JOURNAL OF HYGIENE AND ENVIRONMENTAL HEALTH. Elsevier B.V., Amsterdam, NETHERLANDS, 263: 114490, (2025).

Data for individual animals used to create the information demonstrated in Table 1 of the manuscript, including PFESA BP2 serum and liver concentrations and serum clinical chemistry values. This dataset is associated with the following publication: Jenkins-Hill, D., M. Strynar, A. Lindstrom, A. Farthing, H. Huang, J. Schmid, J. Lang, and N. Chernoff. Toxicity of Balb-c mice exposed to recently identified 1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2-tetrafluoroethoxy)propan-2-yl]oxyethane-1-sulfonic acid (PFESA-BP2). TOXICOLOGY. Elsevier Science Ltd, New York, NY, USA, 441(152529): 1, (2020).

Generic physiologically-based pharmacokinetic (PBPK) models were used to explore how saturable absorption or clearance can influence the shape of the internal to external concentration (IEC) relationship. The models were used for hypothetical chemicals to show how differences in kinetic parameters can impact the shape of an IEC relationship; and the models for styrene and caffeine were used to explore how exposure route, frequency, and duration impact the IEC relationships in rat and human exposures. We also analyzed available plasma concentration data for 2,4-dichlorophenoxyacetic acid (data from Saghir et al. 2013; https://doi.org/10.1093/toxsci/kft212) to demonstrate how a PBPK modeling approach can be an alternative to common statistical methods for analyzing dose proportionality. These files contain the model code and utilized parameters for each of these case studies as well as a link to the publicly available dataset from Saghir et al. 2013 (https://doi.org/10.1093/toxsci/kft212). Citation information for this dataset can be found in Data.gov's References section.