caco2_cheminfo

The chemical ID mapping information from tandem mass spectrometry (MS/MS) measurements 
of Caco-2 assay-specific data honda2025impactinvitroTKstats . 
This data set contains 520 unique compounds/chemicals.

datasets

A set of tools for processing and analyzing in vitro toxicokinetic
measurements in a standardized and reproducible pipeline. The package
was developed to perform frequentist and Bayesian estimation on a
variety of in vitro toxicokinetic measurements including -- but not
limited to -- chemical fraction unbound in the presence of plasma
(f_up), intrinsic hepatic clearance (Clint,
uL/min/million hepatocytes), and membrane permeability for
oral absorption (Caco2). The methods provided
by the package were described in Wambaugh et al. (2019) <doi:10.1093/toxsci/kfz205>.

Caroline Ring

invitroTKstats

In Vitro Toxicokinetic Data Processing and Analysis Pipeline

John Wambaugh

Sarah E. Davidson-Fritz

Lindsay Knupp

Barbara A. Wetmore

Zhao Zhihui

Chantel Nicolas

Anna Kreutz

U.S. Federal Government 

caco2_cheminfo function

A chemical info data.frame with 554 rows and 7 variables:<dl>
<dt><code>DTXSID</code></dt>
<dd>DSSTox Substance Identifier (CompTox Chemicals Dashboard)</dd><dt><code>PREFERRED_NAME</code></dt>
<dd>Preferred compound name from the CompTox Chemicals Dashboard (CCD)</dd><dt><code>CASRN</code></dt>
<dd>CAS Registry Number of the test compound</dd><dt><code>MOLECULAR_FORMULA</code></dt>
<dd>Molecular formula of the test compound</dd><dt><code>AVERAGE_MASS</code></dt>
<dd>Molecular weight of the compound in daltons</dd><dt><code>QSAR_READY_SMILES</code></dt>
<dd>SMILES (Simplified molecular-input line-entry system) chemical structure description.</dd><dt><code>test_article</code></dt>
<dd>Compound ID used in the laboratory</dd>
</dl>

Format

Caco-2 Chemical Information Example Data set — caco2_cheminfo

A chemical info data.frame with 554 rows and 7 variables:<dl>
<dt><code>DTXSID</code></dt>
<dd>DSSTox Substance Identifier (CompTox Chemicals Dashboard)</dd>

<dt><code>PREFERRED_NAME</code></dt>
<dd>Preferred compound name from the CompTox Chemicals Dashboard (CCD)</dd>

<dt><code>CASRN</code></dt>
<dd>CAS Registry Number of the test compound</dd>

<dt><code>MOLECULAR_FORMULA</code></dt>
<dd>Molecular formula of the test compound</dd>

<dt><code>AVERAGE_MASS</code></dt>
<dd>Molecular weight of the compound in daltons</dd>

<dt><code>QSAR_READY_SMILES</code></dt>
<dd>SMILES (Simplified molecular-input line-entry system) chemical structure description.</dd>

<dt><code>test_article</code></dt>
<dd>Compound ID used in the laboratory</dd>


</dl>

Caco-2 Chemical Information Example Data set

caco2_cheminfo: Caco-2 Chemical Information Example Data set

Description

Usage

Arguments

Format

References