calc_elimination_rate {httk} | R Documentation |
Calculate the elimination rate for a one compartment model
Description
This function calculates an elimination rate from the three compartment steady state model where elimination is entirely due to metablism by the liver and glomerular filtration in the kidneys.
Usage
calc_elimination_rate(
chem.cas = NULL,
chem.name = NULL,
dtxsid = NULL,
parameters = NULL,
species = "Human",
model = "3compartmentss",
suppress.messages = TRUE,
...
)
Arguments
chem.cas |
Either the cas number or the chemical name must be specified. |
chem.name |
Either the chemical name or the cas number must be specified. |
dtxsid |
EPA's 'DSSTox Structure ID (https://comptox.epa.gov/dashboard) the chemical must be identified by either CAS, name, or DTXSIDs |
parameters |
Chemical parameters from parameterize_steadystate or 1compartment function, overrides chem.name and chem.cas. |
species |
Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human"). |
model |
The model used to calculate total clearance (defaults to "3compartmentss") |
suppress.messages |
Whether or not the output message is suppressed. |
... |
Additional parameters passed to parameterize function if parameters is NULL. |
Details
Elimination rate calculated by dividing the total clearance (using the default -stirred hepatic model) by the volume of distribution. 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.
Value
Elimination rate |
Units of 1/h. |
Author(s)
John Wambaugh
References
Schmitt W (2008). “General approach for the calculation of tissue to plasma partition coefficients.” Toxicology in vitro, 22(2), 457–467. doi:10.1016/j.tiv.2007.09.010.
Dawson DE, Ingle BL, Phillips KA, Nichols JW, Wambaugh JF, Tornero-Velez R (2021). “Designing QSARs for Parameters of High-Throughput Toxicokinetic Models Using Open-Source Descriptors.” Environmental Science & Technology, 55(9), 6505-6517. doi:10.1021/acs.est.0c06117, PMID: 33856768, https://doi.org/10.1021/acs.est.0c06117.
Kilford PJ, Gertz M, Houston JB, 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), 1194–1197. doi:10.1124/dmd.108.020834.
See Also
calc_total_clearance
for calculation of total clearance
calc_vdist
for calculation of volume of distribution
Examples
calc_elimination_rate(chem.name="Bisphenol A")
## Not run:
calc_elimination_rate(chem.name="Bisphenol A",species="Rat")
# non-restrictive clearance should be faster:
kelim1 <- calc_elimination_rate(chem.cas="80-05-7")
kelim2 <- calc_elimination_rate(chem.cas="80-05-7",
restrictive.clearance=FALSE)
if (!(kelim2 > kelim1)) stop("kelim2 is not faster than kelim1")
## End(Not run)