wambaugh2019 | R Documentation |
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.
wambaugh2019
A data frame with 496 rows and 17 variables:
The name of the chemical
The Chemical Abstracts Service Registry Number
Median of Bayesian credible interval for intrinsic hepatic clearance (uL/min/million hepatocytes)]
Probability that there is no clearance
Median of Bayesian credibl interval for fraction of chemical free in the presence of plasma
pH(s) at which hydrogen acceptor sites (if any) are at equilibrium
pH(s) at which hydrogne donor sites (if any) are at equilibrium
Identifier for CompTox Chemical Dashboard
Simplified Molecular-Input Line-Entry System structure description
Lower 95th percentile of Bayesian credible interval for intrinsic hepatic clearance (uL/min/million hepatocytes)
Uppper 95th percentile of Bayesian credible interval for intrinsic hepatic clearance (uL/min/million hepatocytes)
Point estimate of intrinsic hepatic clearance (uL/min/million hepatocytes)
Lower 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma
Upper 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma
Point estimate of the fraction of chemical free in the presence of plasma
Molecular weight (Daltons)
log base ten of octanol:water partiion coefficient
John Wambaugh
Wambaugh et al. (2019)
Wambaugh et al. (2019) "Assessing Toxicokinetic Uncertainty and Variability in Risk Prioritization", Toxicological Sciences, 172(2), 235-251.
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