wambaugh2019 {httk}

in vitro Toxicokinetic Data from Wambaugh et al. (2019)

Description

These data are the new HTTK in vitro data for chemicals reported in Wambaugh et al. (2019) They are the processed values used to make the figures in that manuscript. These data summarize the results of Bayesian analysis of the in vitro toxicokinetic experiments conducted by Cyprotex to characterize fraction unbound in the presence of pooled human plasma protein and the intrnsic hepatic clearance of the chemical by pooled human hepatocytes.

Usage

wambaugh2019

Format

A data frame with 496 rows and 17 variables:

Compound

The name of the chemical

CAS

The Chemical Abstracts Service Registry Number

Human.Clint

Median of Bayesian credible interval for intrinsic hepatic clearance (uL/min/million hepatocytes)]

Human.Clint.pValue

Probability that there is no clearance

Human.Funbound.plasma

Median of Bayesian credibl interval for fraction of chemical free in the presence of plasma

pKa_Accept

pH(s) at which hydrogen acceptor sites (if any) are at equilibrium

pKa_Donor

pH(s) at which hydrogne donor sites (if any) are at equilibrium

DSSTox_Substance_Id

Identifier for CompTox Chemical Dashboard

SMILES

Simplified Molecular-Input Line-Entry System structure description

Human.Clint.Low95

Lower 95th percentile of Bayesian credible interval for intrinsic hepatic clearance (uL/min/million hepatocytes)

Human.Clint.High95

Uppper 95th percentile of Bayesian credible interval for intrinsic hepatic clearance (uL/min/million hepatocytes)

Human.Clint.Point

Point estimate of intrinsic hepatic clearance (uL/min/million hepatocytes)

Human.Funbound.plasma.Low95

Lower 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma

Human.Funbound.plasma.High95

Upper 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma

Human.Funbound.plasma.Point

Point estimate of the fraction of chemical free in the presence of plasma

MW

Molecular weight (Daltons)

logP

log base ten of octanol:water partiion coefficient

Author(s)

John Wambaugh

Source

Wambaugh et al. (2019)

References

Wambaugh et al. (2019) "Assessing Toxicokinetic Uncertainty and Variability in Risk Prioritization", Toxicological Sciences, 172(2), 235-251.