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| <h1 style="text-align:center"><font color="#0070C0">CH</font>emical <font color="#0070C0">RIS</font>k calculators (CHRIS) Report - Total Quantity</h1> |
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| <p> The following report was generated using CHRIS-Total Quantity v.0.1 on |
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| <h2> Compound </h2> |
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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 %} :: inorganic detected, assume insoluble particle and slow diffusion (e.g., 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 (°C) :: {{mp}}{{mp_origin}}<br> <br> |
| {% endif %} |
| SMILES :: {{smiles}} |
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| <img src="{{molImage}}"/> |
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| <h2> Total Quantity </h2> |
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| {% if methods[0]=="category" %} |
| <u> Modeling extraction from {{polymers[pIndex]}} estimates the total quantity = {{M0}} {{units}}. </u> |
| {% elif methods[0]=="wc" %} |
| <u> Modeling extraction from the polymer (with worst-case diffusion in a glassy polymer assumed) estimates the total quantity = {{M0}} {{units}}. </u> |
| {% elif methods[0]=="qrf" %} |
| <u> Modeling extraction from the polymer (with density = {{methods[2]}} g/cm<sup>3</sup> and T<sub>g</sub> = {{methods[1]}} °C) estimates the total quantity = {{M0}} {{units}}. </u> |
| {% elif methods[0]=="qrf/wc" %} |
| <u> Modeling extraction from the polymer (with worst-case diffusion in a glassy polymer assumed because this system is outside the model training domain) estimates the total quantity = {{M0}} {{units}}. </u> |
| {% endif %} |
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| This estimate was derived using the solutions to the conservative plane sheet model for mass release, \( M \): |
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| \[ |
| \frac{M(\tau)}{M_0} = \left\{ |
| \begin{array}{cr} |
| (1+\Psi) \left[1-\exp\left( \frac{\tau}{\alpha^2} \right) \mathop{\rm erfc} \left( \frac{\tau^{0.5}}{\Psi} \right) \right] & \tau \leq 0.05 \\ |
| \frac{1}{1+1/\Psi}\left[1-\sum^\infty_{n=1} \frac{2\Psi(1+\Psi)}{1+\Psi+\Psi^2q_n^2}\exp\left(-\tau q_n^2\right)\right] & \tau > 0.05 |
| \end{array} \right. |
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| where \( \tau= D t A^2 / V_p^2 \), \( A \) and \( V_p \) are the surface area and volume of the polymer matrix, respectively, \( D \) is an estimated distribution of the diffusion coefficient of the extractable within the swollen polymer matrix, and \( t \) is time. The quantity \( \Psi = V_s/V_p K \), where \( V_s \) is the solvent volume and \( K \) is the polymer-solvent partition coefficient for the extractable. \( q_n \) are the roots of \( \tan x + \Psi x = 0 \). \( M_0 \) is total quantity initially contained in the polymer. The amount of swelling and number of iterations \( N \) are used to adjust \( \tau \) and \( \Psi \). Based on the input provided, the calculation used the following values: |
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| Extracted amount \( M \) = {{M}} {{units}} <br> |
| Surface area \( A \) = {{area}} cm<sup>2</sup> <br> |
| Duration \( t \) = {{time}} h <br> |
| Iterations \( N \) = {{iterations}} <br> |
| Temperature = {{T}} °C <br> |
| Solvent = {{solventname}} <br> |
| Solvent volume \( V_s \) = {{solventvol}} cm<sup>3</sup> <br> |
| Polymer volume \( V_p \) = {{vol}} cm<sup>3</sup> (based on polymer mass = {{mass}} g and density = {{density}} g/cm<sup>3</sup>) <br> |
| Partition coefficient \( K \)= {{K}} <br> |
| Swelling = {{swelling}} wt% (used to estimate \( D \))<br> |
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| <p>The total quantity reported above is the median of the distribution of predicted amounts. Additional percentiles are provided here for informational purposes:</p> |
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