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<header>
   <h1 style="text-align:center"><font color="#0070C0">CH</font>emical <font color="#0070C0">RIS</font>k calculators (CHRIS) Report - Bulk chemicals  (v2)</h1>
</header>

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<p> The following report was generated using CHRIS-Bulk Chemicals (RST) v.2.0 on
<script> document.write(new Date().toLocaleDateString()); </script>.
</p>

<h2> Compound </h2>

<div class="container">
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      Input ::  {{chemName}} <br> <br>
      IUPAC Name ::  {{iupac}} <br> <br>
      CAS ::  {{cas}} <br> <br>
      Molecular weight (g/mol) :: {{'%0.4f'%MW|float}}
      {% if ceramic %} :: ceramic detected, assume maximum Mw {% endif %}
      <br> <br>
      {% if show_properties %} 
      LogKow :: {{LogP}}{{LogP_origin}}<br> <br>
      Density (g/cm<sup>3</sup>) :: {{rho}}{{rho_origin}}<br> <br>
      Melting point (&deg;C) :: {{mp}}{{mp_origin}}<br> <br>
      {% endif %}
      SMILES :: {{smiles}}
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  <div class="column">
      <img src="{{molImage}}"/>
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<h2> Exposure </h2>

<p>
<u> Diffusion calculation for leaching from {{polymers[pIndex]}} estimates the worst case single day exposure = {{release}} mg. </u>
<p>

<p>
This estimate was derived using solutions to the conservative plane sheet model for mass release, \( M \):

\[
M(\tau)= \left\{
  \begin{array}{cr}
      2 M_0 \sqrt{\tau/\pi} & \tau \leq 0.2 \\
      M_0\left(1-8 \exp\left[-\tau \pi^2/4 \right]/\pi^2\right) & \tau > 0.2
      \end{array} \right.
\]

where \( \tau= D t A^2 / V^2 \) and \( A \) and \( V \) are the surface area and volume of the polymer matrix, respectively, \( M_0 \) is total mass initially contained in the polymer, \( D \) is a conservative estimate of the diffusion coefficient of the leachable within the polymer matrix, and \( t \) is time.  Based on the input provided, the calculation was based on the following values:
</p>

<p>
\( A \) = {{area}} cm<sup>2</sup> <br>
\( V \) = {{vol}} cm<sup>3</sup> <br>
\( M_0 \) = {{amount}} mg <br>
\( D \) = {{diff}} cm<sup>2</sup>/s <br>
\( t \) = {{time}} h <br>
</p>

<p>
In addition to the maximum daily (day 1) release rate, it can be helpful to examine the decay in release rate over time predicted by the model,
    which is illustrated for the first 30 days of exposure in the plot below:
</p>

<img src="{{ image }}"/>

<h2> Assumptions </h2>

{% if assume[0] and assume[1] and assume[2] and assume[3] and assume[4] %}

<p>
<font color="green"> You have confirmed your system complies with the model assumptions and no further data are needed to support using the exposure estimation provided by CHRIS in a submission to CDRH. </font>
</p>

{% else %}

<p>
<font color="red"> You have not confirmed compliance with one or more of the underlying assumptions upon which the exposure calculation is based.  Therefore, it may be necessary to provide a justification and supporting data for why the results obtained for a system that may not comply with unchecked assumptions below are still valid if the assessment is used to support a submission to CDRH: </font> <br>
</p>

{% if not assume[0] %}
<font color="red"> &bull; The polymer matrix does not swell or degrade in the clinical use environment. <br> </font>
{% endif %}

{% if not assume[1] %}
<font color="red"> &bull; Manufacturing processes do not impact the integrity of the polymer.  <br> </font>
{% endif %}

{% if not assume[2] %}
<font color="red"> &bull; The chemical is homogeneously distributed throughout the polymer. <br> </font>
{% endif %}

{% if not assume[3] %}
<font color="red"> &bull; The total amount of the chemical is present in dilute concentrations (&le; 2 %).  <br> </font>
{% endif %}

{% if not assume[4] %}
<font color="red"> &bull; Any particles/aggregates of the chemical are much smaller than the smallest component dimension (&le; 50x). <br> </font>
{% endif %}

{% endif %}

<h2> Screening level toxicological risk assessment </h2>

<p>
The threshold for toxicological concern (TTC) for {{exposure}} contact is {{TTC}} mg.  Based on the exposure estimation this results in a margin of safety (MOS) of {{MOS}}.
</p>

{% if MOS >= 1 %}

<p>
<font color="green"> The MOS based on the mutagenic TTC is greater than one; therefore, no further analysis is needed for systemic biocompatibility endpoints.  </font>
</p>

<p>
<font color="red"> *Note*: This assessment assumes that the chemical is not in the cohort of concern. </font>
</p>

{% else %}

<p>
<font color="red"> The MOS based on the mutagenic TTC is less than one; therefore, further analysis is needed to address systemic biocompatibility endpoints.  For example, a compound-specific tolerable intake value could be independently derived and compared to the exposure estimate provided above.  </font>
</p>

{% endif %}

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