Get the Parameters for Schmitt's Tissue Partition Coefficient Method
This function provides the necessary parameters to run predict_partitioning_schmitt, excluding the data in tissue.data.
parameterize_schmitt( chem.cas = NULL, chem.name = NULL, dtxsid = NULL, parameters = NULL, species = "Human", default.to.human = FALSE, force.human.fup = FALSE, suppress.messages = FALSE, minimum.Funbound.plasma = 1e-04 )
chem.cas |
Chemical Abstract Services Registry Number (CAS-RN) – if parameters is not specified then the chemical must be identified by either CAS, name, or DTXISD |
chem.name |
Chemical name (spaces and capitalization ignored) – if parameters is not specified then the chemical must be identified by either CAS, name, or DTXISD |
dtxsid |
EPA's DSSTox Structure ID (https://comptox.epa.gov/dashboard) – if parameters is not specified then the chemical must be identified by either CAS, name, or DTXSIDs |
parameters |
Chemcial and physiological description parameters needed to run the Schmitt et al. (2008) model |
species |
Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human"). |
default.to.human |
Substitutes missing fraction of unbound plasma with human values if true. |
force.human.fup |
Returns human fraction of unbound plasma in calculation for rats if true. When species is specified as rabbit, dog, or mouse, the human unbound fraction is substituted. |
suppress.messages |
Whether or not the output message is suppressed. |
minimum.Funbound.plasma |
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). |
Funbound.plasma |
corrected unbound fraction in plasma |
unadjusted.Funbound.plasma |
measured unbound fraction in plasma (0.005 if below limit of detection) |
Pow |
octonol:water partition coefficient (not log transformed) |
pKa_Donor |
compound H dissociation equilibirum constant(s) |
pKa_Accept |
compound H association equilibirum constant(s) |
MA |
phospholipid:water distribution coefficient, membrane affinity |
Fprotein.plasma |
protein fraction in plasma |
plasma.pH |
pH of the plasma |
Robert Pearce and John Wambaugh
Schmitt, Walter. "General approach for the calculation of tissue to plasma partition coefficients." Toxicology in Vitro 22.2 (2008): 457-467.
Schmitt, Walter. "Corrigendum to: General approach for the calculation of tissue to plasma partition coefficients" Toxicology in Vitro 22.6 (2008): 1666.
Peyret, Thomas, Patrick Poulin, and Kannan Krishnan. "A unified algorithm for predicting partition coefficients for PBPK modeling of drugs and environmental chemicals." Toxicology and applied pharmacology 249.3 (2010): 197-207.
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.
parameterize_schmitt(chem.name='bisphenola')
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