Given a CAS in the HTTK data set, a virtual population from HTTK-Pop, some user specifications on the assumed distributions of Funbound.plasma and Clint, draw "individual" values of Funbound.plasma and Clint from those distributions.
invitro_mc(
parameters.dt = NULL,
samples,
fup.meas.cv = 0.4,
clint.meas.cv = 0.3,
fup.pop.cv = 0.3,
clint.pop.cv = 0.3,
poormetab = TRUE,
fup.lod = 0.01,
fup.censored.dist = FALSE,
adjusted.Funbound.plasma = TRUE,
clint.pvalue.threshold = 0.05,
minimum.Funbound.plasma = 1e-04
)A data.table with three columns: Funbound.plasma and
Clint, containing the sampled values, and
Fhep.assay.correction, containing the value for fraction unbound in
hepatocyte assay.
A data table of physiological parameters
The number of samples to draw.
Coefficient of variation of distribution of measured
Funbound.plasma values.
Coefficient of variation of distribution of measured
Clint values.
Coefficient of variation of distribution of population
Funbound.plasma values.
Coefficient of variation of distribution of population
Clint values.
Logical. Whether to include poor metabolizers in the Clint distribution or not.
The average limit of detection for Funbound.plasma, below
which distribution will be censored if fup.censored.dist is TRUE. Default 0.01.
Logical. Whether to draw Funbound.plasma from a
censored distribution or not.
Uses adjusted Funbound.plasma when set to TRUE.
Hepatic clearance for chemicals where the in vitro clearance assay result has a p-values greater than the threshold are set to zero.
Monte Carlo draws less than this value are set equal to this value (default is 0.0001 -- half the lowest measured Fup in our dataset).
A list of chemical-specific model parameters containing at least Funbound.plasma, Clint, and Fhep.assay.correction.
Caroline Ring and John Wambaugh
Wambaugh, John F., et al. "Assessing Toxicokinetic Uncertainty and Variability in Risk Prioritization." Toxicological Sciences (2019).