parameterize_3comp {httkgui} | R Documentation |
This function initializes the parameters needed in the function solve_3comp.
parameterize_3comp(chem.cas=NULL,chem.name=NULL,species="Human", default.to.human=F,force.human.clint.fub = F, clint.pvalue.threshold=0.05)
chem.name |
Either the chemical name or the CAS number must be specified. |
chem.cas |
Either the chemical name or the CAS number must be specified. |
species |
Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human"). |
default.to.human |
Substitutes missing animal values with human values if true. |
force.human.clint.fub |
Forces use of human values for hepatic intrinsic clearance and fraction of unbound plasma if true. |
clint.pvalue.threshold |
Hepatic clearances with clearance assays having p-values greater than the threshold are set to zero. |
When species is specified as rabbit, dog, or mouse, the function uses the appropriate physiological data(volumes and flows) but substitues human fraction unbound, partition coefficients, and intrinsic hepatic clearance.
BW |
Body Weight, kg. |
Clmetabolismc |
Hepatic Clearance, L/h/kg BW. |
Fgutabs |
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. |
Kgut2pu |
Ratio of concentration of chemical in gut tissue to unbound concentration in plasma. |
Kliver2pu |
Ratio of concentration of chemical in liver 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. |
million.cells.per.gliver |
Millions cells per gram of liver tissue. |
MW |
Molecular Weight, g/mol. |
Qcardiacc |
Cardiac Output, L/h/kg BW^3/4. |
Qgfrc |
Glomerular Filtration Rate, L/h/kg BW^3/4, volume of fluid filtered from kidney and excreted. |
Qgutf |
Fraction of cardiac output flowing to the gut. |
Qliverf |
Fraction of cardiac output flowing to the liver. |
Rblood2plasma |
The ratio of the concentration of the chemical in the blood to the concentration in the plasma. |
Vgutc |
Volume of the gut per kg body weight, L/kg BW. |
Vliverc |
Volume of the liver per kg body weight, L/kg BW. |
Vrestc |
Volume of the rest of the body per kg body weight, L/kg BW. |
Robert Pearce and John Wambaugh
Kilford, P. J., Gertz, M., Houston, J. B. and Galetin, A. (2008). Hepatocellular binding of drugs: correction for unbound fraction in hepatocyte incubations using microsomal binding or drug lipophilicity data. Drug Metabolism and Disposition 36(7), 1194-7, 10.1124/dmd.108.020834.
parameters <- parameterize_3comp(chem.name='Bisphenol-A',species='Rat') parameters <- parameterize_3comp(chem.cas='80-05-7')