sipes2017

Sipes2017

<p>This table includes in silico predicted chemical-specifc plasma protein 
unbound fraction (fup) and intrinsic hepatic clearance values for the entire
Tox21 library 
(see <a href="https://www.epa.gov/chemical-research/toxicology-testing-21st-century-tox21">https://www.epa.gov/chemical-research/toxicology-testing-21st-century-tox21</a>). 
Predictions were made with Simulations Plus ADMET predictor,
as reported in Sipes et al. (2017).</p>

data

Generic models and chemical-specific data for simulation and
statistical analysis of chemical toxicokinetics ("TK") as
described by Pearce et al. (2017) <doi:10.18637/jss.v079.i04>.
Chemical-specific in vitro data have been obtained from relatively
high-throughput experiments. Both physiologically-based ("PBTK")
and empirical (for example, one compartment) "TK" models can be
parameterized with the data provided for thousands of chemicals,
multiple exposure routes, and various species. The models consist
of systems of ordinary differential equations which are solved
using compiled (C-based) code for speed. A Monte Carlo sampler is
included, which allows for simulating human biological variability
(Ring et al., 2017 <doi:10.1016/j.envint.2017.06.004>)
and propagating parameter uncertainty. Calibrated methods are
included for predicting tissue:plasma partition coefficients and
volume of distribution
(Pearce et al., 2017 <doi:10.1007/s10928-017-9548-7>).
These functions and data provide a set of tools for
in vitro-in vivo extrapolation ("IVIVE") of high-throughput
screening data (for example, Tox21, ToxCast) to real-world
exposures via reverse dosimetry (also known as "RTK")
(Wetmore et al., 2015 <doi:10.1093/toxsci/kfv171>).

John Wambaugh

httk

High-Throughput Toxicokinetics

Sarah Davidson

Robert Pearce

Caroline Ring

Greg Honda

Mark Sfeir

Matt Linakis

Dustin Kapraun

Miyuki Breen

Shannon Bell

Xiaoqing Chang

Todor Antonijevic

Jimena Davis

James Sluka

Nisha Sipes

Barbara Wetmore

Woodrow Setzer

sipes2017 function

Format

Author

<p>This table includes in silico predicted chemical-specifc plasma protein 
unbound fraction (fup) and intrinsic hepatic clearance values for the entire
Tox21 library 
(see <a href='https://www.epa.gov/chemical-research/toxicology-testing-21st-century-tox21'>https://www.epa.gov/chemical-research/toxicology-testing-21st-century-tox21</a>). 
Predictions were made with Simulations Plus ADMET predictor,
as reported in Sipes et al. (2017).</p>

Sipes et al. 2017 data — sipes2017

Sipes et al. 2017 data

sipes2017: Sipes et al. 2017 data

Description

Usage

Arguments

Format

Author

References