Supplementary data for "H.A. Fisher, M.V. Evans, A.L. Bunge, E.A. Cohen Hubal, D.A. Vallero, A compartment model to predict in vitro finite dose absorption of chemicals by human skin, Chemosphere, Volume 349, 2024, 140689, ISSN 0045-6535, https://doi.org/10.1016/j.chemosphere.2023.140689.". This dataset is associated with the following publication: Fisher, H., M. Evans, A. Bunge, E. Cohen-Hubal, and D. Vallero. A compartment model to predict in vitro finite dose absorption of chemicals by human skin. CHEMOSPHERE. Elsevier Science Ltd, New York, NY, USA, 349: 140689, (2024).

List of chemicals used for model evaluation, their MW, log KOW, and references for the original data source(s), the review(s) the data was collected from, and reference for log KOW as cited in the reviews. [Table SI-3 of research article]. This dataset is associated with the following publication: Brown, T., J. Armitage, P. Egeghy, I. Kircanski, and J. Arnot. Dermal permeation data and models for the prioritization and screening-level exposure assessment of organic chemicals. ENVIRONMENT INTERNATIONAL. Elsevier Science Ltd, New York, NY, USA, 94: 424-435, (2016).

Dermal absorption is an important route of exposure that includes pharmaceuticals, consumer products and occupational exposures. "httk" is being developed as a tool to predict internal dose after exposure. The dermal route will be added to this package in order to account for dermal exposure. This dataset is associated with the following publication: Evans, M., T. Moxon, G. Lian, B. Deacon, T. Chen, L. Adams, A. Meade, and J. Wambaugh. A regression analysis using simple descriptors for multiple dermal datasets: Going from individual membranes to the full skin. JOURNAL OF APPLIED TOXICOLOGY. John Wiley & Sons, Ltd., Indianapolis, IN, USA, 43(6): 940-950, (2023).

The data is on 4 tabs, separated by species (rat, human) and chemical (EH-TBB and BEH_TEBP). The data is by cell (2-4/skin), and includes %dose in receptor fluid over time, % unabsorbed, % absorbed and % penetrated. This dataset is associated with the following publication: Knudsen, G., M. Hughes, J.M. Sanders, S. Hall, and L. Birnbaum. Estimation of human percutaneous bioavailability for two novel brominated flame retardants, 2-ethylhexyl tetrabromobenzoate (EH-TBB) and bis(2-ethylhexyl) tetrabromophthalate (BEH-TEBP), using the parallelogram approach. TOXICOLOGY AND APPLIED PHARMACOLOGY. Academic Press Incorporated, Orlando, FL, USA, 311: 117-127, (2016).

Data from which figures and table in "A Model for Risk-Based Screening and Prioritization of Human Exposure to Chemicals from Near-Field Sources" were constructed. This dataset is associated with the following publication: Li, L., J. Westgate, L. Hughes, X. Zhang, B. Givehchi, L. Toose, J. Armitage, F. Wania, P. Egeghy, and J. Arnot. A Model for Risk-Based Screening and Prioritization of Human Exposure to Chemicals from Near-Field Sources. ENVIRONMENTAL SCIENCE & TECHNOLOGY. American Chemical Society, Washington, DC, USA, 52(24): 14235-14244, (2018).

Merged product weight fraction and chemical function data. This dataset is associated with the following publication: Isaacs , K., M. Goldsmith, P. Egeghy , K. Phillips, R. Brooks, T. Hong, and J. Wambaugh. Characterization and prediction of chemical functions and weight fractions in consumer products. Toxicology Reports. Elsevier B.V., Amsterdam, NETHERLANDS, 3: 723-732, (2016).

The dataset includes mean +/- standard deviation of each experiment ex vitro (in vitro) rat, in vivo rat, ex vitro (in vitro) human, calculated human. The rows show each fraction or factor in the experiment (e.g., skin wash, tape strip, etc.). The ex vivo data is from work completed at EPA-RTP. The in vivo data was from work completed at NIEHS. This dataset is associated with the following publication: Knudsen, G., A. Trexler, A. Richiards, M. Hughes, and L. Birnbaum. 2,4,6-Tribromophenol disposition and kinetics in rodents: effects of dose, route, sex, and species. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 169(1): 167-179, (2019).

Data Records The database is deposited on the Dryad Digital Repository as a series of Microsoft Excel files prepared to be used in coding. It is presented as individual files for each layer (epidermis, stratum corneum, dermis) and chemical type (fragrance related, non-volatile, hydrocortisone). Additional spreadsheets containing all information, the chemical descriptors, and time course data are also included along with a notated and color-coded file which is condensed and not recommended for coding. Data Validation The collection of experimental data was collected from its corresponding publication and the additional features were collected from the EPA CompTox Chemicals Dashboard (version 2.2.0), Padel-descriptor, as well as additional literature. The database was curated by a team of two and reviewed by an additional team member in order to ensure that the data were accurately reported with correct units. The dermal absorption coefficients were collected from peer-reviewed publications and included in the database, taking into account any additional supplementary materials and corrections. This dataset is associated with the following publication: Stevens, J., A. Prockter, H. Fisher, H. Tran, and M. Evans. A database of chemical absorption in human skin with mechanistic modeling applications. Scientific Data. Springer Nature, New York, NY, USA, 11: 755, (2024).

Disposition of TBBPA-BDBPE following ex vivo application to rat or human skin, in vivo application to rat skin and estimated human in vivo from the ex vivo rat and human and in vivo rat data. This dataset is associated with the following publication: Knudsen, G., M. Hughes, and L. Birnbaum. Dermal disposition of Tetrabromobisphenol A Bis(2,3-dibromopropyl) ether (TBBPA-BDBPE) using rat and human skin. TOXICOLOGY LETTERS. Elsevier Science Ltd, New York, NY, USA, 301: 108-113, (2019).

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.