apply_fup_adjustment {httk} | R Documentation |
Correct the measured fraction unbound in plasma for lipid binding
Description
This function uses the lipid binding correction estimated by Pearce et al. (2017) to decrease the fraction unbound in plasma (fup). This correction assumes that there is additional in vivo binding to lipid, which has a greater impact on neutral lipophilic compounds.
Usage
apply_fup_adjustment(
fup,
fup.correction = NULL,
Pow = NULL,
pKa_Donor = NULL,
pKa_Accept = NULL,
suppress.messages = FALSE,
minimum.Funbound.plasma = 1e-04
)
Arguments
fup |
In vitro measured fraction unbound in plasma |
fup.correction |
Estimated correction to account for additional lipid
binding in vivo (Pearce et al., 2017) from |
Pow |
The octanal:water equilibrium partition coefficient |
pKa_Donor |
A string containing hydrogen donor ionization equilibria, concatenated with commas. Can be "NA" if none exist. |
pKa_Accept |
A string containing hydrogen acceptance ionization equilibria, concatenated with commas. Can be "NA" if none exist. |
suppress.messages |
Whether or not the output message is suppressed. |
minimum.Funbound.plasma |
fup
is not allowed to drop below this value (default is 0.0001). |
Value
Fraction unbound in plasma adjusted to take into account binding in the in vitro assay
Author(s)
John Wambaugh
References
Kilford PJ, Gertz M, Houston JB, Galetin A (2008). “Hepatocellular binding of drugs: correction for unbound fraction in hepatocyte incubations using microsomal binding or drug lipophilicity data.” Drug Metabolism and Disposition, 36(7), 1194–1197. Wetmore BA, Wambaugh JF, Allen B, Ferguson SS, Sochaski MA, Setzer RW, Houck KA, Strope CL, Cantwell K, Judson RS, others (2015). “Incorporating high-throughput exposure predictions with dosimetry-adjusted in vitro bioactivity to inform chemical toxicity testing.” Toxicological Sciences, 148(1), 121–136.