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
)corrected unbound fraction in plasma
measured unbound fraction in plasma (0.005 if below limit of detection)
octanol:water partition coefficient (not log transformed)
compound H dissociation equilibrium constant(s)
compound H association equilibrium constant(s)
phospholipid:water distribution coefficient, membrane affinity
protein fraction in plasma
pH of the plasma
Chemical Abstract Services Registry Number (CAS-RN) -- if parameters is not specified then the chemical must be identified by either CAS, name, or DTXISD
Chemical name (spaces and capitalization ignored) -- if parameters is not specified then the chemical must be identified by either CAS, name, or DTXISD
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
Chemcial and physiological description parameters needed to run the Schmitt et al. (2008) model
Species desired (either "Rat", "Rabbit", "Dog", "Mouse", or default "Human").
Substitutes missing fraction of unbound plasma with human values if true.
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.
Whether or not the output message is suppressed.
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).
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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