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calc_hep_fu

Calculate the free chemical in the hepaitic clearance assay

Description

Method from Kilford et al. (2008) for fraction of unbound chemical in the hepatocyte intrinsic clearance assay

Usage

calc_hep_fu(
  chem.cas = NULL,
  chem.name = NULL,
  dtxsid = NULL,
  parameters = NULL,
  Vr = 0.005,
  pH = 7.4
)

Arguments

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

Parameters from the appropriate parameterization function for the model indicated by argument model
Vr

Rratio of cell volume to incubation volume. Default is taken from
pH

pH of the incupation medium.

Value

A numeric fraction between zero and one

Author(s)

John Wambaugh and Robert Pearce

References

Kilford, Peter J., et al. "Hepatocellular binding of drugs: correction for unbound fraction in hepatocyte incubations using microsomal binding or drug lipophilicity data." Drug Metabolism and Disposition 36.7 (2008): 1194-1197.

Wetmore, Barbara A., et al. "Incorporating high-throughput exposure predictions with dosimetry-adjusted in vitro bioactivity to inform chemical toxicity testing." Toxicological Sciences 148.1 (2015): 121-136.

httk

High-Throughput Toxicokinetics

v2.0.4
GPL-3
Authors
John Wambaugh [aut, cre] (<https://orcid.org/0000-0002-4024-534X>), Robert Pearce [aut] (<https://orcid.org/0000-0003-3168-4049>), Caroline Ring [aut] (<https://orcid.org/0000-0002-0463-1251>), Greg Honda [aut] (<https://orcid.org/0000-0001-7713-9850>), Mark Sfeir [aut], Matt Linakis [aut] (<https://orcid.org/0000-0003-0526-2395>), Sarah Davidson [aut] (<https://orcid.org/0000-0002-2891-9380>), Miyuki Breen [ctb] (<https://orcid.org/0000-0001-8511-4653>), Shannon Bell [ctb], Xiaoqing Chang [ctb] (<https://orcid.org/0000-0003-0752-1848>), Jimena Davis [ctb], James Sluka [ctb] (<https://orcid.org/0000-0002-5901-1404>), Nisha Sipes [ctb] (<https://orcid.org/0000-0003-4203-6426>), Barbara Wetmore [ctb] (<https://orcid.org/0000-0002-6878-5348>), Woodrow Setzer [ctb] (<https://orcid.org/0000-0002-6709-9186>)
Initial release
2021-05-07

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