Calculate the constant ratio of the blood concentration to the plasma concentration.
This function calculates the constant ratio of the blood concentration to the plasma concentration.
calc_rblood2plasma( chem.cas = NULL, chem.name = NULL, dtxsid = NULL, parameters = NULL, hematocrit = NULL, Krbc2pu = NULL, Funbound.plasma = NULL, default.to.human = FALSE, species = "Human", adjusted.Funbound.plasma = TRUE, suppress.messages = TRUE )
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 |
Parameters from |
hematocrit |
Overwrites default hematocrit value in calculating Rblood2plasma. |
Krbc2pu |
The red blood cell to unbound plasma chemical partition
coefficient, typically from |
Funbound.plasma |
The fraction of chemical unbound (free) in the presence of plasma protein |
default.to.human |
Substitutes missing animal values with human values if true. |
species |
Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human"). |
adjusted.Funbound.plasma |
Whether or not to use Funbound.plasma adjustment. |
suppress.messages |
Determine whether to display certain usage feedback. |
The red blood cell (RBC) parition coefficient as predicted by the Schmitt (2008) method is used in the calculation. The value is calculated with the equation: 1 - hematocrit + hematocrit * Krbc2pu * Funbound.plasma, summing the red blood cell to plasma and plasma:plasma (equal to 1) partition coefficients multiplied by their respective fractional volumes. When species is specified as rabbit, dog, or mouse, the function uses the appropriate physiological data (hematocrit and temperature), but substitues human fraction unbound and tissue volumes.
The blood to plasma chemical concentration ratio
John Wambaugh and Robert Pearce
Schmitt W. "General approach for the calculation of tissue to plasma partition coefficients." Toxicology In Vitro, 22, 457-467 (2008).
Pearce, Robert G., et al. "Evaluation and calibration of high-throughput predictions of chemical distribution to tissues." Journal of pharmacokinetics and pharmacodynamics 44.6 (2017): 549-565.
Ruark, Christopher D., et al. "Predicting passive and active tissue: plasma partition coefficients: interindividual and interspecies variability." Journal of pharmaceutical sciences 103.7 (2014): 2189-2198.
calc_rblood2plasma(chem.name="Bisphenol A") calc_rblood2plasma(chem.name="Bisphenol A",species="Rat")
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