calc_analytic_css_3comp {httk}

Calculate the analytic steady state concentration for model 3comp

Description

This function calculates the analytic steady state plasma or venous blood concentrations as a result of infusion dosing.

Usage

calc_analytic_css_3comp(
  chem.name = NULL,
  chem.cas = NULL,
  dtxsid = NULL,
  parameters = NULL,
  hourly.dose = 1/24,
  concentration = "plasma",
  suppress.messages = FALSE,
  recalc.blood2plasma = FALSE,
  tissue = NULL,
  restrictive.clearance = TRUE,
  bioactive.free.invivo = FALSE,
  Caco2.options = list(),
  ...
)

Arguments

chem.name

Either the chemical name, CAS number, or the parameters must be specified.

chem.cas

Either the chemical name, CAS number, or the parameters 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_pbtk (for model = 'pbtk'), parameterize_3comp (for model = '3compartment), parameterize_1comp(for model = '1compartment') or parameterize_steadystate (for model = '3compartmentss'), overrides chem.name and chem.cas.

hourly.dose

Hourly dose rate mg/kg BW/h.

concentration

Desired concentration type, 'blood' or default 'plasma'.

suppress.messages

Whether or not the output message is suppressed.

recalc.blood2plasma

Recalculates the ratio of the amount of chemical in the blood to plasma using the input parameters. Use this if you have 'altered hematocrit, Funbound.plasma, or Krbc2pu.

tissue

Desired tissue conentration (defaults to whole body concentration.)

restrictive.clearance

If TRUE (default), then only the fraction of chemical not bound to protein is available for metabolism in the liver. If FALSE, then all chemical in the liver is metabolized (faster metabolism due to rapid off-binding).

bioactive.free.invivo

If FALSE (default), then the total concentration is treated as bioactive in vivo. If TRUE, the the unbound (free) plasma concentration is treated as bioactive in vivo. Only works with tissue = NULL in current implementation.

Caco2.options

A list of options to use when working with Caco2 apical to basolateral data Caco2.Pab, default is Caco2.options = list(Caco2.Pab.default = 1.6, Caco2.Fabs = TRUE, Caco2.Fgut = TRUE, overwrite.invivo = FALSE, keepit100 = FALSE). Caco2.Pab.default sets the default value for Caco2.Pab if Caco2.Pab is unavailable. Caco2.Fabs = TRUE uses Caco2.Pab to calculate fabs.oral, otherwise fabs.oral = Fabs. Caco2.Fgut = TRUE uses Caco2.Pab to calculate fgut.oral, otherwise fgut.oral = Fgut. overwrite.invivo = TRUE overwrites Fabs and Fgut in vivo values from literature with Caco2 derived values if available. keepit100 = TRUE overwrites Fabs and Fgut with 1 (i.e. 100 percent) regardless of other settings. See get_fabsgut for further details.

...

Additional parameters passed to parameterize function if parameters is NULL.

Value

Steady state plasma concentration in mg/L units

Author(s)

Robert Pearce and John Wambaugh

References

Pearce RG, Setzer RW, Strope CL, Wambaugh JF, Sipes NS (2017). “Httk: R package for high-throughput toxicokinetics.” Journal of Statistical Software, 79(4), 1.

See Also

calc_analytic_css

parameterize_3comp