wambaugh2019.raw: Raw Bayesian in vitro Toxicokinetic Data Analysis from...
In httk: High-Throughput Toxicokinetics

wambaugh2019.raw

R Documentation

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