get_physchem_param

This function retrieves physico-chemical properties ("param") for the chemical specified 
by chem.name or chem.cas from the vLiver tables.

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

get_physchem_param function

<dl><dt>param</dt>
<dd>The desired parameters, a vector or single value.</dd>
<dt>chem.name</dt>
<dd>The chemical names that you want parameters for, a vector or single value</dd>
<dt>chem.cas</dt>
<dd>The chemical CAS numbers that you want parameters for, a vector or single value</dd>
<dt>dtxsid</dt>
<dd>EPA's 'DSSTox Structure ID (https://comptox.epa.gov/dashboard)
the chemical must be identified by either CAS, name, or DTXSIDs</dd></dl>

Arguments

Author

Get physico-chemical parameters from chem.physical_and_invitro.data — get_physchem_param

<dl>

<dt>param</dt>
<dd>The desired parameters, a vector or single value.</dd>


<dt>chem.name</dt>
<dd>The chemical names that you want parameters for, a vector or single value</dd>


<dt>chem.cas</dt>
<dd>The chemical CAS numbers that you want parameters for, a vector or single value</dd>


<dt>dtxsid</dt>
<dd>EPA's 'DSSTox Structure ID (https://comptox.epa.gov/dashboard)
the chemical must be identified by either CAS, name, or DTXSIDs</dd>

</dl>

Get physico-chemical parameters from chem.physical_and_invitro.data

get_physchem_param: Get physico-chemical parameters from chem.physical_and_invitro.data

Description

Usage

Value

Arguments

Author

Examples