parameterize_1tri_pbtk: Parameterize_1tri_PBTK

In httk: High-Throughput Toxicokinetics

Parameterize_1tri_PBTK

Description

This function initializes the parameters needed in the functions solve_1tri_pbtk by calling parameterize_pbtk and adding additional parameters.

Usage

parameterize_1tri_pbtk(
  chem.cas = NULL,
  chem.name = NULL,
  dtxsid = NULL,
  species = "Human",
  return.kapraun2019 = TRUE,
  suppress.messages = FALSE,
  ...
)

Arguments

chem.cas	Either the chemical name or the CAS number must be specified.
chem.name	Either the chemical name or the CAS number must be specified.
dtxsid	EPA's DSSTox Structure ID (http://comptox.epa.gov/dashboard) the chemical must be identified by either CAS, name, or DTXSIDs
species	Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human"). Currently only a human model is supported.
return.kapraun2019	If TRUE (default), empirical parameters from Kapraun et al. (2019) necessary for defining the model are provided. This is a subset of the httk::kapraun2019 list object with additional parameters.
suppress.messages	Whether or not the output message is suppressed.
...	Arguments passed to parameterize_pbtk.

Details

Because this model does not simulate exhalation, inhalation, and other processes relevant to volatile chemicals, this model is by default restricted to chemicals with a logHenry's Law Constant less than that of Acetone, a known volatile chemical. That is, chemicals with logHLC > -4.5 (Log10 atm-m3/mole) are excluded. Volatility is not purely determined by the Henry's Law Constant, therefore this chemical exclusion may be turned off with the argument "physchem.exclude = FALSE". Similarly, per- and polyfluoroalkyl substances (PFAS) are excluded by default because the transporters that often drive PFAS toxicokinetics are not included in this model. However, PFAS chemicals can be included with the argument "class.exclude = FALSE".

Value

pre_pregnant_BW	Body Weight before pregnancy, kg.
Clmetabolismc	Hepatic Clearance, L/h/kg BW.
Fabsgut	Fraction of the oral dose absorbed, i.e. the fraction of the dose that enters the gutlumen.
Funbound.plasma	Fraction of plasma that is not bound.
Fhep.assay.correction	The fraction of chemical unbound in hepatocyte assay using the method of Kilford et al. (2008)
hematocrit	Percent volume of red blood cells in the blood.
Kadipose2pu	Ratio of concentration of chemical in adipose tissue to unbound concentration in plasma.
Kconceptus2pu_initial	Ratio of concentration of chemical in "conceptus" compartment to unbound concentration in plasma at time 0.
Kconceptus2pu_final	Ratio of concentration of chemical in "conceptus" compartment to unbound concentration in plasma at 13 weeks.
Kgut2pu	Ratio of concentration of chemical in gut tissue to unbound concentration in plasma.
kgutabs	Rate that chemical enters the gut from gutlumen, 1/h.
Kkidney2pu	Ratio of concentration of chemical in kidney tissue to unbound concentration in plasma.
Kliver2pu	Ratio of concentration of chemical in liver tissue to unbound concentration in plasma.
Klung2pu	Ratio of concentration of chemical in lung tissue to unbound concentration in plasma.
Krbc2pu	Ratio of concentration of chemical in red blood cells to unbound concentration in plasma.
Krest2pu	Ratio of concentration of chemical in rest of body tissue to unbound concentration in plasma.
Kthyroid2pu	Ratio of concentration of chemical in thyroid tissue to unbound concentration in plasma.
million.cells.per.gliver	Millions cells per gram of liver tissue.
MW	Molecular Weight, g/mol.
pH_Plasma_mat	pH of the maternal plasma.
Qgfr	Glomerular Filtration Rate, L/h/kg BW^3/4, volume of fluid filtered from kidney and excreted.
Vgutc	Volume of the gut per kg body weight, L/kg BW.
Vkidneyc	Volume of the kidneys per kg body weight, L/kg BW.
Vliverc	Volume of the liver per kg body weight, L/kg BW.
Vlungc	Volume of the lungs per kg body weight, L/kg BW.
Vthyroidc	Volume of the thyroid per kg body weight, L/kg BW.

Author(s)

Kimberly Truong, Mark Sfeir, Dustin Kapraun, John Wambaugh

References

\insertRef

kilford2008hepatocellularhttk

\insertRef

kapraun2019empiricalhttk

\insertRef

kapraun2022fetalmodelhttk

\insertRef

truong2025fullpregnancyhttk

See Also

solve_1tri_pbtk

parameterize_pbtk

predict_partitioning_schmitt

apply_clint_adjustment

tissue.data

physiology.data

kapraun2019

Examples

 parameters <- parameterize_1tri_pbtk(dtxsid = "DTXSID7020182")

 parameters <- parameterize_1tri_pbtk(chem.name='Bisphenol-A')
 

httk documentation built on June 8, 2025, 12:19 p.m.