httk (version 1.8)

parameterize_3comp: Parameterize_3comp

Description

This function initializes the parameters needed in the function solve_3comp.

Usage

parameterize_3comp(chem.cas=NULL,chem.name=NULL,species="Human",
                    default.to.human=F,force.human.clint.fub = F,
                    clint.pvalue.threshold=0.05,adjusted.Funbound.plasma=T,
                    regression=T,suppress.messages=F)

Arguments

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.

adjusted.Funbound.plasma

Returns adjusted Funbound.plasma when set to TRUE along with parition coefficients calculated with this value.

regression

Whether or not to use the regressions in calculating partition coefficients.

suppress.messages

Whether or not the output message is suppressed.

Value

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.

%% ~Describe the value returned %% If it is a LIST, use %% \item{comp1 }{Description of 'comp1'} %% \item{comp2 }{Description of 'comp2'} %% ...

References

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.

Examples

# NOT RUN {
 parameters <- parameterize_3comp(chem.name='Bisphenol-A',species='Rat')
 parameters <- parameterize_3comp(chem.cas='80-05-7',
                                  species='rabbit',default.to.human=TRUE)
 out <- solve_3comp(parameters=parameters,plots=TRUE)
# }