Table 4:

List of functions in the package – Part I. Models are described in Table 2. Parameters are defined in Table 1. Jarnac and SBML are external languages for systems biology models.

Function	Description
add_chemtable	Adds a table of chemical data to the data tables contained in the package.
available_rblood2plasma	.Retrieves best available Rbiood2piasma, using get_rblood2plasma and calc_rblood2plasma.
calc_analytic_css	Calculates Css and blood concentrations for the four models used in the package from infusion dosing at a constant rate.
calc_css	Calculates the maximum and average steady state concentrations along with the day steady state is reached from the numerical solution.
calc_elimination_rate	Calculates kelim for a one compartment model due to the liver and kidneys, dividing the total clearance by Vdist.
calc_hepatic_clearance	Calculates the hepatic clearance for a well-stirred model or other type if specified (Ito and Houston 2004).
calc_mc_css	Calculates Css using Monte Carlo simulation, defaulting to HTTK-Pop simulator (Ring et al. 2017).
calc_mc_oral_equiv	Converts Css to an oral equivalent dose using a concentration obtained from calc_mc_css.
calc_rblood2plasma	Calculates the ratio of chemical concentration in blood to plasma.
calc_stats	Calculates the area under the curve, mean, and peak values for the blood or plasma concentration of either a specified chemical or all chemicals for a given simulation.
calc_total_clearance	Calculates the total clearance rate for a one compartment model where clearance is equal to the sum of the well-stirred metabolism by the liver and glomerular filtration in the kidneys.
calc_vdist	Calculates the volume of distribution for a one compartment model (Schmitt 2008b).
export_pbtk_jarnac	Exports the model pbtk to Jarnac (Sauro and Fell 2000).
export_pbtk_sbml	Exports the model pbtk to SBML (Hucka et al. 2003).
get_cheminfo	Provides a list of CAS numbers along with compound names, logP, pKa, molecular weight, Clint and its p value, and fub if specified for chemicals with sufficient data for a given model.
get_httk_params	Converts table generated by httkpop_generate to the corresponding table of httk model parameters.
get_rblood2plasma	Retrieves in vivo Rblood2plasma.
get_wetmore_cheminfo	Provides the names and CAS numbers of chemicals with information from Wetmore et al. (2012), Wetmore et al. (2013), and Wetmore (2015).
get_wetmore_css	Retrieves Css as a result of oral infusion dosing from Wetmore et al. (2012), Wetmore et al. (2013), and Wetmore (2015).
get_wetmore_oral_equiv	Converts Css to an oral equivalent dose using the values from Wetmore et al. (2012), Wetmore et al. (2013), and Wetmore (2015).
httkpop_generate lump_tissues	Generates a virtual population. Lumps tissue flows, volumes, and input partition coefficients based on specified grouping.