CHemical RISk calculators (CHRIS) Report - Total Quantity
The following report was generated using CHRIS-Total Quantity v.0.1 on
.
Compound
Input :: {{chemName}}
IUPAC Name :: {{iupac}}
CAS :: {{cas}}
Molecular weight (g/mol) :: {{'%0.4f'%MW|float}}
{% if ceramic %} :: inorganic detected, assume insoluble particle and slow diffusion (e.g., maximum Mw) {% endif %}
{% if show_properties %}
LogKow :: {{LogP}}{{LogP_origin}}
Density (g/cm3) :: {{rho}}{{rho_origin}}
Melting point (°C) :: {{mp}}{{mp_origin}}
{% endif %}
SMILES :: {{smiles}}
Total Quantity
{% if methods[0]=="category" %}
Modeling extraction from {{polymers[pIndex]}} estimates the total quantity = {{M0}} {{units}}.
{% elif methods[0]=="wc" %}
Modeling extraction from the polymer (with worst-case diffusion in a glassy polymer assumed) estimates the total quantity = {{M0}} {{units}}.
{% elif methods[0]=="qrf" %}
Modeling extraction from the polymer (with density = {{methods[2]}} g/cm3 and Tg = {{methods[1]}} °C) estimates the total quantity = {{M0}} {{units}}.
{% elif methods[0]=="qrf/wc" %}
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}}.
{% endif %}
This estimate was derived using the solutions to the conservative plane sheet model for mass release, \( M \):
\[
\frac{M(\tau)}{M_0} = \left\{
\begin{array}{cr}
(1+\Psi) \left[1-\exp\left( \frac{\tau}{\alpha^2} \right) \mathop{\rm erfc} \left( \frac{\tau^{0.5}}{\Psi} \right) \right] & \tau \leq 0.05 \\
\frac{1}{1+1/\Psi}\left[1-\sum^\infty_{n=1} \frac{2\Psi(1+\Psi)}{1+\Psi+\Psi^2q_n^2}\exp\left(-\tau q_n^2\right)\right] & \tau > 0.05
\end{array} \right.
\]
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:
Extracted amount \( M \) = {{M}} {{units}}
Surface area \( A \) = {{area}} cm2
Duration \( t \) = {{time}} h
Iterations \( N \) = {{iterations}}
Temperature = {{T}} °C
Solvent = {{solventname}}
Solvent volume \( V_s \) = {{solventvol}} cm3
Polymer volume \( V_p \) = {{vol}} cm3 (based on polymer mass = {{mass}} g and density = {{density}} g/cm3)
Partition coefficient \( K \)= {{K}}
Swelling = {{swelling}} wt% (used to estimate \( D \))
The total quantity reported above is the median of the distribution of predicted amounts. Additional percentiles are provided here for informational purposes:
{{ table | safe }}
Notes
The progress of the extraction can be expressed through the dimensionless time \( \tau \). For your extraction, the median \( \tau \) = {{tau}}. Extractions with \( \tau \geq 0.1 \) result in more accurate estimates of the total quantity.
If the median \( M / M_0 > 0.9 \), the extraction can be considered exhaustive, and the extracted amount may be used directly as the total quantity.
The total quantity predicted with this tool can be used in the CHRIS exposure modules to estimate clinical exposure.
{% if M0>=mass_units %}
The predicted amount ({{M0}} {{units}}) is larger than the device mass ({{mass_units}} {{units}}), which may be due to uncertainty and conservatism in the prediction.
In this case the device mass may be used as a conservative estimate of the total quantity of this extractable. Alternatively, you may have used mismatched units for device density or extracted amount.
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