This function initializes the parameters needed in the functions solve_1tri_pbtk by calling parameterize_pbtk and adding additional parameters.
parameterize_1tri_pbtk(
chem.cas = NULL,
chem.name = NULL,
dtxsid = NULL,
species = "Human",
return.kapraun2019 = TRUE,
suppress.messages = FALSE,
...
)Body Weight before pregnancy, kg.
Hepatic Clearance, L/h/kg BW.
Fraction of the oral dose absorbed, i.e. the fraction of the dose that enters the gutlumen.
Fraction of plasma that is not bound.
The fraction of chemical unbound in hepatocyte assay using the method of Kilford et al. (2008)
Percent volume of red blood cells in the blood.
Ratio of concentration of chemical in adipose tissue to unbound concentration in plasma.
Ratio of concentration of chemical in "conceptus" compartment to unbound concentration in plasma at time 0.
Ratio of concentration of chemical in "conceptus" compartment to unbound concentration in plasma at 13 weeks.
Ratio of concentration of chemical in gut tissue to unbound concentration in plasma.
Rate that chemical enters the gut from gutlumen, 1/h.
Ratio of concentration of chemical in kidney tissue to unbound concentration in plasma.
Ratio of concentration of chemical in liver tissue to unbound concentration in plasma.
Ratio of concentration of chemical in lung tissue to unbound concentration in plasma.
Ratio of concentration of chemical in red blood cells to unbound concentration in plasma.
Ratio of concentration of chemical in rest of body tissue to unbound concentration in plasma.
Ratio of concentration of chemical in thyroid tissue to unbound concentration in plasma.
Millions cells per gram of liver tissue.
Molecular Weight, g/mol.
pH of the maternal plasma.
Glomerular Filtration Rate, L/h/kg BW^3/4, volume of fluid filtered from kidney and excreted.
Volume of the gut per kg body weight, L/kg BW.
Volume of the kidneys per kg body weight, L/kg BW.
Volume of the liver per kg body weight, L/kg BW.
Volume of the lungs per kg body weight, L/kg BW.
Volume of the thyroid per kg body weight, L/kg BW.
Either the chemical name or the CAS number must be specified.
Either the chemical name or the CAS number must be specified.
EPA's DSSTox Structure ID (http://comptox.epa.gov/dashboard) the chemical must be identified by either CAS, name, or DTXSIDs
Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human"). Currently only a human model is supported.
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.
Whether or not the output message is suppressed.
Arguments passed to parameterize_pbtk.
Kimberly Truong, Mark Sfeir, Dustin Kapraun, John Wambaugh
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".
kilford2008hepatocellularhttk
kapraun2019empiricalhttk
kapraun2022fetalmodelhttk
truong2025fullpregnancyhttk
solve_1tri_pbtk
parameterize_pbtk
predict_partitioning_schmitt
apply_clint_adjustment
tissue.data
physiology.data
kapraun2019
# \donttest{
parameters <- parameterize_1tri_pbtk(dtxsid = "DTXSID7020182")
parameters <- parameterize_1tri_pbtk(chem.name='Bisphenol-A')
# }
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