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| <h1 style="text-align:center"><font color="#0070C0">CH</font>emical <font color="#0070C0">RIS</font>k calculators (CHRIS) - Total Quantity</h1> |
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| <p> For details on how to use the CHRIS total quantity module, please click the information icons next to each section header. |
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| <table id="table1" align="left" style="float: none;"> |
| <tr><td colspan="2"><h4> Chemical identity <button type="button" class="Info_btn" data-toggle="modal" data-target="#LeachModal" >ⓘ</button> </h4></td></tr> |
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| <tr> |
| <th> Identifier type </th> |
| <td> <select name="IDtype"> |
| <option value="CAS" selected>CAS</option> |
| <option value="SMILES" >SMILES</option> |
| <option value="common" >Common name</option> |
| </select> |
| </td> |
| </tr> |
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| <th>Identifier</th> |
| <td><input name="chemName" id="chemName" type="text" value="" required></td> |
| </tr> |
| </tr> |
| <th>Extracted amount</th> |
| <td><input name="amount" id="amount" value="1.0" step="any" min="0.000001" type="number" required></td> |
| </tr> |
| </tr> |
| <th> Amount units</th> |
| <td><select name="units"> |
| <option value="mg" selected>mg</option> |
| <option value="µg">µg</option> |
| </select> |
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| <div id="LeachModal" class="modal fade" role="dialog"> |
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| <h4 class="modal-title">Bulk chemical</h4> |
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| <p><em>Identifier type and identifier</em> - Please select the identifier type and enter the chemical identifier. |
| For example, if the CAS number is known, select CAS from the pull down menu and enter the CAS number in the identifier field. |
| If the CAS number is unknown, CHRIS can identify the molecular structure through the SMILES code, which can |
| be found for many chemicals using <a href="https://pubchem.ncbi.nlm.nih.gov">PubChem</a> or generated based on |
| the molecular structure using tools such as <a href="https://cactus.nci.nih.gov/cgi-bin/osra/index.cgi">OSRA</a>. |
| Alternatively, CHRIS can attempt to identify the chemical using a common name for the chemical.</p> |
| <p><em>Extracted amount</em> - Enter the mass of the substance extracted from the device. </p> |
| <p><em>Amount units</em> - Select the appropriate units for the amount, micrograms (µg) or milligrams (mg).</p> |
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| <button type="button" class="btn btn-default" data-dismiss="modal">Close</button> |
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| <tr><td colspan="2"><h4> Polymer matrix <button type="button" class="Info_btn" data-toggle="modal" data-target="#PolymerModal">ⓘ</button> </td></tr></h4> |
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| <th>Matrix</th> |
| <td><select name="polymer" id="polymer" style="max-width:20em;"> |
| <option value="{{polymers[0]}}" selected>{{polymers[0]}}</option> |
| {% for polymer in polymers[1:] %} |
| <option value="{{polymer}}">{{polymer}}</option> |
| {% endfor %} |
| </select> |
| </td> |
| </tr> |
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| <th>Mass (g)</th> |
| <td><input name="mass" id="mass" step="any" value="1.0" min="0.000001" type="number" required> </td> |
| </tr> |
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| <th>Density (g/cm<sup>3</sup>)</th> |
| <td><input name="density" id="density" step="any" value="1.0" min="0.01" type="number" required></td> |
| </tr> |
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| <th>Glass transition temperature (°C)</th> |
| <td><input name="Polymer_Tg" id="Polymer_Tg" step="any" min="-273.15" max="500" value="0" type="number" required></td> |
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| <div id="PolymerModal" class="modal fade" role="dialog"> |
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| <h4 class="modal-title">Polymer Matrix</h4> |
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| <p><em>Matrix</em> - Please select your polymer matrix from the list. If your polymer is not listed below, please select "Other polymer". |
| For polymer mixtures/blends, co-polymers, or composites (e.g. glass fiber reinforced matrices), the component or phase that is worst-case for exposure, |
| i.e. the softest or least glassy (lowest T<sub>g</sub>) component can be selected if listed (which, in turn, assumes the entire system is composed of the worst-case component or phase). |
| In these scenarios, a justification should be provided for the choice of worst-case component of the polymer system. </p> |
| <p><em>Mass</em> - Enter the mass of the polymer matrix in grams.</p> |
| <p><em>Density</em> - Enter the estimated density of the polymer matrix in grams per cubic centimeter. Note that a rough estimate (e.g. +/- 10%) is acceptable.</p> |
| <p><em>Glass transition temperature</em> - Enter the T<sub>g</sub> of the polymer matrix in degrees Celsius. Note that the extraction temperature must be higher than T<sub>g</sub> to use this module. </p> |
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| <button type="button" class="btn btn-default" data-dismiss="modal">Close</button> |
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| <tr><td colspan="2"><h4> Extraction parameters <button type=button class="Info_btn" data-toggle="modal" data-target="#ExtractionModal">ⓘ</button></td></tr> </h4> |
| <tr><th>Device surface area (cm<sup>2</sup>)</th><td> <input name="area" id="area" step="any" value="5.0" min="0.001" type="number" required></td></tr> |
| <tr><th>Duration (hours)</th><td> <input name="time" id="time" step="any" value="24.0" min="0.001" type="number" required></td></tr> |
| <tr><th>Iterations</th><td> <input name="iterations" id="iterations" step="1" value="1" min="1" type="number" required></td></tr> |
| <tr><th>Temperature (°C)</th><td> <input name="T" id="T" step="any" value="50.0" min="25" max="75" type="number" required></td></tr> |
| <tr><th>Solvent</th> |
| <td> <select name="solventname" id="solventname"> |
| <option value="{{solvents[0]}}" selected>{{solvents[0]}}</option> |
| {% for solvent in solvents[1:] %} |
| <option value="{{solvent}}">{{solvent}}</option> |
| {% endfor %} |
| </select> </td></tr> |
| <tr><th>Solvent volume (mL)</th><td> <input name="solventvol" id="solventvol" step="any" value="10.0" min="0.001" type="number" required></td></tr> |
| <tr><th>Swelling amount (wt%)</th><td> <input name="swelling" id="swelling" step="any" value="10.0" max="100.0" min="0.0" type="number" required></td></tr> |
| <tr><th>Partition coefficient</th><td> <input name="K" id="K" step="any" value="10.0" min="0.00001" type="number" required></td></tr> |
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| <div id="ExtractionModal" class="modal fade" role="dialog"> |
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| <h4 class="modal-title">Extraction parameters</h4> |
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| <div class="modal-body"> |
| <p><em>Device surface area</em> - Enter the solvent-contacting surface area of the component being evaluated in square centimeters. |
| <p><em>Duration</em> - Enter the duration of the extraction experiment in hours. |
| <p><em>Iterations</em> - Enter the number of iterations (i.e., number of extraction cycles). |
| <p><em>Temperature</em> - Enter the temperature of the extraction experiment in degrees Celsius. |
| <p><em>Solvent</em> - Select the extraction solvent from the list. |
| <p><em>Solvent volume</em> - Enter the volume of solvent used for extraction. |
| <p><em>Swelling amount</em> - Enter the weight percent of the extraction solvent in the swollen polymer, accounting for crystallinity, if any (i.e., \( (m_s-m_0)/(m_s-X_c m_0) \times 100 \), where \( m_s \) and \( m_0 \) are the swollen and initial mass, respectively, and \( X_c \) is the crystalline fraction). |
| <p><em>Partition coefficient</em> - If known, enter the polymer/solvent partition coefficient of the extractable. |
| If not known, the default worst-case value of 10 can be used for typical device polymers, hydrophobic extractables, and semi- or non-polar extraction solvents. |
| </div> |
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| <button type="button" class="btn btn-default" data-dismiss="modal">Close</button> |
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| <p><button type="submit">Estimate total quantity</button></p> |
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