Description: 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").

Suggests: ggplot2, knitr, rmarkdown, R.rsp, GGally, gplots, scales
Imports: deSolve, msm, data.table, survey, mvtnorm, truncnorm,

Author: John Wambaugh, Robert Pearce, Caroline Ring, Jimena Davis, Nisha Sipes, and R. Woodrow Setzer
reshape2, gdata, viridis, CensRegMod, gmodels, colorspace

person("John", "Wambaugh", email = "wambaugh.john@epa.gov",
person("Robert", "Pearce", role = c("aut"),
person("Caroline", "Ring", email = "cring@toxstrategies.com",
person("Greg", "Honda", email = "honda.gregory@epa.gov",
person("Mark", "Sfeir", email = "sfeir.mark@epa.gov",
person("Matt", "Linakis", email = "matthew.linakis.1@us.af.mil",
person("James", "Sluka", email = "jsluka@indiana.edu",
person("Nisha", "Sipes", email = "nisha.sipes@nih.gov",
person("Barbara", "Wetmore", email = "wetmore.barbara@epa.gov",
person("Woodrow", "Setzer", role = c("ctb"),
graphics, utils, magrittr, purrr, methods
gmodels, colorspace, cowplot, ggrepel, dplyr, forcats, smatr,
Author: John Wambaugh [aut, cre] (<https://orcid.org/0000-0002-4024-534X>),

Description: Generic models and chemical-specific data for simulation and
statistical analysis of chemical toxicokinetics ("TK") as
described by Pearce et al. (2017) <doi:10.18637/jss.v079.i04>.
Chemical-specific in vitro data have been obtained from relatively
high throughput experiments. Both physiologically-based ("PBTK")
and empirical (for example, one compartment) "TK" models can be
parameterized with the data provided for thousands of chemicals,
multiple exposure routes, and various species. The models consist
of systems of ordinary differential equations which are solved
using compiled (C-based) code for speed. A Monte Carlo sampler is
included, which allows for simulating human biological variability
and propagating parameter uncertainty. Calibrated methods are
included for predicting tissue:plasma partition coefficients and
screening data (for example, Tox21, ToxCast) to real-world
exposures via reverse dosimetry (also known as "RTK")