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EC number: 936-831-9 | CAS number: -
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Significant accumulation in organisms is not to be expected.
Key value for chemical safety assessment
Additional information
As the substance is a multi constituent the potential for bioaccumulation for the two main components was assessed with several QSAR tools - (1) Catalogic, (2) T.E.S.T., (3) EPISuite BCFBAF, (4) VEGA CAESAR and (5) the UBA approach comprising several estimation algorithms based on logKow.
| SMILES | BCF | QSAR model | Remarks |
| CCCCCCCCCCCCCCCCCC(=O)OCC1(COC2(CC(N(C(C2C)(C)CC)OC(=O)C)(C)CC)OC1)CC | 7.43 | Catalogic | 73.33% in domain |
| 12.72 | T.E.S.T. | Consensus method; component within applicability domain | |
| 43.1 | EPISuite | regression-based estimation | |
| 3 | VEGA | component out of applicability domain | |
| n.a. | UBA | the logKow of the component is not within the range of any of the models | |
| CCCCCCCCCCCCCCCC(=O)OCC1(COC2(CC(N(C(C2C)(C)CC)OC(=O)C)(C)CC)OC1)CC | 7.44 | Catalogic | 72.09% in domain |
| 12.08 | T.E.S.T. | Consensus method; component within applicability domain | |
| 33 | EPISuite | regression-based estimation | |
| 3 | VEGA | component out of applicability domain | |
| n.a. | UBA | the logKow of the component is not within the range of any of the models |
All QSAR estimations - with the exception of some predictions of the UBA package - are clearly below a BCF of 100. The various models implemented in the UBA package are not reliable and should not be taken into account. Neither of these models are suitable for the prediction of the BCF for the two components because the log Kow values of the two components are not within the log Kow range of the specific models. The VEGA CAESAR model predicted values of 3. Nevertheless, the components are out of the model's applicability domain. The EPISuite BCFBAF tool comprises two estimation models. The regression-based estimation predicted BCF values of 43.21 and 33, respectively. This model does not take mitigating factors into account, e.g. metabolism, water solubility etc. The Arnot-Gobas model implemented in the BCFBAF tool takes metabolism into account and predicts BCF values for three trophic levels (upper, mid and lower). Neither of the predictions revealed values above a BCF of 3. Catalogic takes different mitigating factors into account as well (i.e. acids, metabolism, phenols, size and water solubility). The two components are within the model's applicability domain by around 73% and the predicted BCF values are < 10. Finally, the consensus method of T.E.S.T. revealed BCF values of around 12 for both components.
In conclusion, according to the results of the QSAR estimations, the bioaccumulation potential of the two main components of the multi consituent is supposed to be negligible and the BCF is expected to be clearly below 100.
This assumption is supported by the calculated log Kow of 12.08 and 11.10 respectively. According to ECHA's Guidance on information requirements and chemical safety assessment, chapter R.11: PBT Assessment, the log BCF increases linearly at log Kow values between 4 and 5 which is the basis for the B screening criterion. However, at very high log Kow values (>6) a decreasing relationship between the two parameters is observed and the aquatic BCF of a substance is probably lower than 2000 if the calculated log Kow is higher than 10. Therefore, the two components of the present multi constituent are not expected to to signifcantly bioaccumuate.
Additionally, according to ECHA's Guidance on information requirements and chemical safety assessment, Chapter R.11: PBT Assessment, data on the average maximum diameter (Dmax aver) of the two main components have been taken into account. Regarding the average maximum diameter, the two components clearly exceed the value of 1.7 nm stated in the above mentioned guidance document with values of 2.8 and 2.6 nm, respectively. Therefore, the Dmax aver can be regarded as clear proof that the two components have a limited potential for uptake. It is therefore unlikely that the single components have a significant potential for bioaccumulation.
Regarding all available information in a weight of evidence approach, it is assumed that the multi constituent does not have a significant potential to bioaccumulate.
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