This function initializes the parameters needed in the functions solve_fetal_pbtk by calling parameterize_pbtk and adding additional parameters.
parameterize_fetal_pbtk(
chem.cas = NULL,
chem.name = NULL,
dtxsid = NULL,
species = "Human",
fetal_fup_adjustment = TRUE,
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 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.
Ratio of concentration of chemical in fetal gut tissue to unbound concentration in plasma.
Ratio of concentration of chemical in fetal kidney tissue to unbound concentration in plasma.
Ratio of concentration of chemical in fetal liver tissue to unbound concentration in plasma.
Ratio of concentration of chemical in fetal lung tissue to unbound concentration in plasma.
Ratio of concentration of chemical in fetal rest of body tissue to unbound concentration in plasma.
Ratio of concentration of chemical in fetal brain tissue to unbound concentration in plasma.
Ratio of concentration of chemical in fetal thyroid tissue to unbound concentration in plasma.
Ratio of concentration of chemical in placental tissue to unbound concentration in maternal plasma.
Ratio of concentration of chemical in placental tissue to unbound concentration in fetal 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.
The ratio of the concentration of the chemical in the blood to the concentration in the plasma from available_rblood2plasma.
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 (https://comptox.epa.gov/dashboard) the chemical must be identified by either CAS, name, or DTXSIDs
Included for compatibility with other functions, but the model will not run for non-human species (default "Human").
Logical indicator of whether to use an adjusted estimate for fetal fup based on the fetal:maternal plasma protein binding ratios presented in McNamara and Alcorn's 2002 study "Protein Binding Predictions in Infants." Defaults to TRUE.
If TRUE (default) the empirical parameters for the Kapraun et al. (2019) maternal-fetal growth parameters are provided.
Whether or not the output message is suppressed.
Arguments passed to parameterize_pbtk.
Robert Pearce, Mark Sfeir, John Wambaugh, and Dustin Kapraun
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
mcnamara2002proteinhttk
kapraun2019empiricalhttk
kapraun2022fetalmodelhttk
solve_fetal_pbtk
parameterize_pbtk
predict_partitioning_schmitt
apply_clint_adjustment
tissue.data
physiology.data
kapraun2019
# \donttest{
parameters1 <- parameterize_fetal_pbtk(chem.cas='80-05-7')
parameters2 <- parameterize_fetal_pbtk(chem.name='Bisphenol-A',species='Rat')
# The following will not work because Diquat dibromide monohydrate's
# Henry's Law Constant (-3.912) is higher than that of Acetone (~-4.5):
try(parameters3 <- parameterize_fetal_pbtk(chem.cas = "6385-62-2"))
# However, we can turn off checking for phys-chem properties, since we know
# that Diquat dibromide monohydrate is not too volatile:
parameters3 <- parameterize_fetal_pbtk(chem.cas = "6385-62-2",
physchem.exclude = FALSE)
# }
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