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).

httk: High-Throughput Toxicokinetics Functions and data tables for simulation and statistical analysis of chemical toxicokinetics ("TK") using data obtained from relatively high throughput, in vitro studies. 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. A Monte Carlo sampler is included for simulating biological variability and measurement limitations. Functions are also provided for exporting "PBTK" models to "SBML" and "JARNAC" for use with other simulation software. These functions and data provide a set of tools for in vitro-in vivo extrapolation ("IVIVE") of high throughput screening data (e.g., ToxCast) to real-world exposures via reverse dosimetry (also known as "RTK"). 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).

httk: High-Throughput Toxicokinetics Functions and data tables for simulation and statistical analysis of chemical toxicokinetics ("TK") using data obtained from relatively high throughput, in vitro studies. 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. A Monte Carlo sampler is included for simulating biological variability and measurement limitations. Functions are also provided for exporting "PBTK" models to "SBML" and "JARNAC" for use with other simulation software. These functions and data provide a set of tools for in vitro-in vivo extrapolation ("IVIVE") of high throughput screening data (e.g., ToxCast) to real-world exposures via reverse dosimetry (also known as "RTK"). 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).

httk: High-Throughput Toxicokinetics Functions and data tables for simulation and statistical analysis of chemical toxicokinetics ("TK") using data obtained from relatively high throughput, in vitro studies. 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. A Monte Carlo sampler is included for simulating biological variability and measurement limitations. Functions are also provided for exporting "PBTK" models to "SBML" and "JARNAC" for use with other simulation software. These functions and data provide a set of tools for in vitro-in vivo extrapolation ("IVIVE") of high throughput screening data (e.g., ToxCast) to real-world exposures via reverse dosimetry (also known as "RTK"). This dataset is associated with the following publication: Pearce, R., W. Setzer, J. Davis, and J. Wambaugh. Evaluation and Calibration of High-Throughput Predictions of Chemical Distribution to Tissues. JOURNAL OF PHARMACOKINETICS AND PHARMACODYNAMICS. Springer, New York, NY, USA, 44(6): 549-565, (2017).

httk: High-Throughput Toxicokinetics Functions and data tables for simulation and statistical analysis of chemical toxicokinetics ("TK") using data obtained from relatively high throughput, in vitro studies. 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. A Monte Carlo sampler is included for simulating biological variability and measurement limitations. Functions are also provided for exporting "PBTK" models to "SBML" and "JARNAC" for use with other simulation software. These functions and data provide a set of tools for in vitro-in vivo extrapolation ("IVIVE") of high throughput screening data (e.g., ToxCast) to real-world exposures via reverse dosimetry (also known as "RTK"). This dataset is associated with the following publication: Ring, C., R. Pearce, W. Setzer, B. Wetmore, and J. Wambaugh. (Environment International) Refining high-throughput prioritization of environmental chemicals to include inter-individual variability across subpopulations. ENVIRONMENT INTERNATIONAL. Elsevier Science Ltd, New York, NY, USA, 106: 105-118, (2017).

We report on new, in vivo TK experiments in rats for 26 chemicals more commonly associated with non-therapeutic and/or unintentional exposure. These chemicals, and an additional 19 chemicals from previously published in vivo rat studies, were systematically analyzed to estimate relevant TK parameters (e.g., volume of distribution, elimination rate). Our analysis created a library of TK parameters for 38 chemicals for which rat-specific in vitro HTTK data were also available. This dataset is associated with the following publication: Wambaugh, J., M. Hughes, C. Ring, D. MacMillan, J. Ford, T. Fennell, S. Black, R. Snyder, N. Sipes, B. Wetmore, J. Westerhout, W. Setzer, R. Pearce, J. Simmons, and R. Thomas. Evaluating In Vitro-In Vivo Extrapolation of Toxicokinetics. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 163(1): 152-169, (2018).

We report on new, in vivo TK experiments in rats for 26 chemicals more commonly associated with non-therapeutic and/or unintentional exposure. These chemicals, and an additional 19 chemicals from previously published in vivo rat studies, were systematically analyzed to estimate relevant TK parameters (e.g., volume of distribution, elimination rate). Our analysis created a library of TK parameters for 38 chemicals for which rat-specific in vitro HTTK data were also available. This dataset is associated with the following publication: Wambaugh, J., M. Hughes, C. Ring, D. MacMillan, J. Ford, T. Fennell, S. Black, R. Snyder, N. Sipes, B. Wetmore, J. Westerhout, W. Setzer, R. Pearce, J. Simmons, and R. Thomas. Evaluating In Vitro-In Vivo Extrapolation of Toxicokinetics. TOXICOLOGICAL SCIENCES. Society of Toxicology, RESTON, VA, 163(1): 152-169, (2018).

This investigation was broken down into three interrelated steps: data collection, model building, and model evaluation. R software (v. 3.5.1) with the httk package (v. 1.9) was used for data organization, analysis, and visualization. All models and data associated with this manuscript are available in httk vX. This dataset is associated with the following publication: Linakis, M., R. Sayre, R. Pearce, M.A. Sfeir, N. Sipes, H. Pangburn, J. Gearhart, and J. Wambaugh. Development and Evaluation of a High Throughput Inhalation Model for Organic Chemicals. Journal of Exposure Science and Environmental Epidemiology. Nature Publishing Group, London, UK, 30(5): 866-877, (2020).

The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists of 1486 chemicals that span a variety of use classes including pharmaceuticals, food-use chemicals, pesticides and industrial chemicals of which 1139 chemicals had experimental human in vitro fraction unbound data and 642 chemicals that had experimental human in vitro intrinsic clearance data. Structures were curated and obtained from the DSSTox database. The distribution of experimental values for fraction unbound and intrinsic clearance is shown in Supplementary Figure S1. Since the data were non-normally distributed they were appropriately transformed before any analysis was conducted. The details of the transformation and the transformed data distribution are presented in the results section and Supplementary Figures S2 and S3. A complete list of chemicals with CAS registry numbers (CASRN), DSSTox generic substance IDs (DTXSIDs), structure and experimental data for both parameters are included as supplemental data (1.ChemicalListData.csv and 1.ChemicalList-QSARready.sdf). This dataset is associated with the following publication: Pradeep, P., G. Patlewicz, R. Pearce, J. Wambaugh, B. Wetmore, and R. Judson. Using Chemical Structure Information to Develop Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throughput Risk-assessment. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16: 100136, (2020).

The data used in this analysis was obtained from published literature and available through the high-throughput toxicokinetic (HTTK) R package. The dataset consists of 1486 chemicals that span a variety of use classes including pharmaceuticals, food-use chemicals, pesticides and industrial chemicals of which 1139 chemicals had experimental human in vitro fraction unbound data and 642 chemicals that had experimental human in vitro intrinsic clearance data. Structures were curated and obtained from the DSSTox database. The distribution of experimental values for fraction unbound and intrinsic clearance is shown in Supplementary Figure S1. Since the data were non-normally distributed they were appropriately transformed before any analysis was conducted. The details of the transformation and the transformed data distribution are presented in the results section and Supplementary Figures S2 and S3. A complete list of chemicals with CAS registry numbers (CASRN), DSSTox generic substance IDs (DTXSIDs), structure and experimental data for both parameters are included as supplemental data (1.ChemicalListData.csv and 1.ChemicalList-QSARready.sdf). This dataset is associated with the following publication: Pradeep, P., G. Patlewicz, R. Pearce, J. Wambaugh, B. Wetmore, and R. Judson. Using Chemical Structure Information to Develop Predictive Models for In Vitro Toxicokinetic Parameters to Inform High-throughput Risk-assessment. Computational Toxicology. Elsevier B.V., Amsterdam, NETHERLANDS, 16: 100136, (2020).