wambaugh2019.raw {httk}

Raw Bayesian in vitro Toxicokinetic Data Analysis 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 output of different Bayesian models evaluated to compare using a single protein concentration vs. the new three concentration titration protocol. 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. This file includes replicates (diferent CompoundName id's but same chemical')

Usage

wambaugh2019.raw

Format

A data frame with 530 rows and 28 variables:

DTXSID

Identifier for CompTox Chemical Dashboard

Name

The name of the chemical

CAS

The Chemical Abstracts Service Registry Number

CompoundName

Sample name provided by EPA to Cyprotex

Fup.point

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

Base.Fup.Med

Median of Bayesian credible interval for fraction of chemical free in the presence of plasma for analysis of 100 physiological plasma protein data only (base model)

Base.Fup.Low

Lower 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma for analysis of 100 physiological plasma protein data only (base model)

Base.Fup.High

Upper 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma for analysis of 100 physiological plasma protein data only (base model)

Affinity.Fup.Med

Median of Bayesian credible interval for fraction of chemical free in the presence of plasma for analysis of protein titration protocol data (affinity model)

Affinity.Fup.Low

Lower 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma for analysis of protein titration protocol data (affinity model)

Affinity.Fup.High

Upper 95th percentile of Bayesian credible interval for fraction of chemical free in the presence of plasma for analysis of protein titration protocol data (affinity model)

Affinity.Kd.Med

Median of Bayesian credible interval for protein binding affinity from analysis of protein titration protocol data (affinity model)

Affinity.Kd.Low

Lower 95th percentile of Bayesian credible interval for protein binding affinity from analysis of protein titration protocol data (affinity model)

Affinity.Kd.High

Upper 95th percentile of Bayesian credible interval for protein binding affinity from analysis of protein titration protocol data (affinity model)

Decreases.Prob

Probability that the chemical concentration decreased systematiclally during hepatic clearance assay.

Saturates.Prob

Probability that the rate of chemical concentration decrease varied between the 1 and 10 uM hepatic clearance experiments.

Slope.1uM.Median

Estimated slope for chemcial concentration decrease in the 1 uM hepatic clearance assay.

Slope.10uM.Median

Estimated slope for chemcial concentration decrease in the 10 uM hepatic clearance assay.

CLint.1uM.Median

Median of Bayesian credible interval for intrinsic hepatic clearance at 1 uM initital chemical concentration (uL/min/million hepatocytes)]

CLint.1uM.Low95th

Lower 95th percentile of Bayesian credible interval for intrinsic hepatic clearance at 1 uM initital chemical concentration (uL/min/million hepatocytes)

CLint.1uM.High95th

Uppper 95th percentile of Bayesian credible interval for intrinsic hepatic clearance at 1 uM initital chemical concentration(uL/min/million hepatocytes)

CLint.10uM.Median

Median of Bayesian credible interval for intrinsic hepatic clearance at 10 uM initital chemical concentration (uL/min/million hepatocytes)]

CLint.10uM.Low95th

Lower 95th percentile of Bayesian credible interval for intrinsic hepatic clearance at 10 uM initital chemical concentration (uL/min/million hepatocytes)

CLint.10uM.High95th

Uppper 95th percentile of Bayesian credible interval for intrinsic hepatic clearance at 10 uM initital chemical concentration(uL/min/million hepatocytes)

CLint.1uM.Point

Point estimate of intrinsic hepatic clearance (uL/min/million hepatocytes) for 1 uM initial chemical concentration

CLint.10uM.Point

Point estimate of intrinsic hepatic clearance (uL/min/million hepatocytes) for 10 uM initial chemical concentration

Fit

Classification of clearance observed

SMILES

Simplified Molecular-Input Line-Entry System structure description

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.