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EC number: 911-351-2 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
The adsorption coefficient was calculated for the two main constituents of the registered reaction mass with the model KOCWIN. Two valid methods for phosphates chemical class were used and the results ranged from 14.04 to 163 and from 1.15 to 2.21 for Koc and Log Koc, respectively. The geometric mean of the results was calculated for chemical safety assessment purposes.
Key value for chemical safety assessment
- Koc at 20 °C:
- 53.58
Additional information
No determination of the adsorption coefficient was possible by the HPLC estimation method, as the method was not considered valid for strong organic acids. Therefore, in place of experimental data, estimation of the adsorption coefficient was obtained by calculation using Quantitative Structure Activity Relationships (QSAR's).
The adsorption coefficient was calculated for the two main constituents of the registered reaction mass with the model KOCWIN version 2.00 (September 2010).The QSAR equation is based on the correlation between partition coefficient (Kow, the partitioning of a substance between an immiscible organic solvent and water) and adsorption coefficient (Koc, the partitioning of a substance between the organic carbon content of the soil, sediment or sludge, and water). An equation is available specifically for the chemical class of “phosphates” and two separate methodologies are employed. The first is the use of a first-order molecular connectivity index (MCI) to which group contribution factors (correction factors) are added to maximize estimation accuracy. The second method replaces the MCI descriptor with the partition coefficient (log Kow).
All procedure were considered appropriate and valid options for assessing the adsorption coefficient of the
two main constituents of the registered reaction mass, the isobutyl dihydrogen phosphate (mono-ester) and the diisobutyl hydrogen phosphate (di-ester), using their SMILES code as input data.
The results of the prediction for Log Koc are shown in the following table:
Methodology |
Estimated Value of Adsorption Coefficient as log10Koc |
|
Monoester Component |
Diester Component |
|
KOCWIN (MCI) |
1.15 |
2.15 |
KOCWIN (from log10Kow) |
1.41 |
2.21 |
For risk assessment purposes, as the values are of the same magnitude, the geometric mean was calculated.
[LogKoc: 1.67]
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