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EC number: 814-433-5 | CAS number: 926622-96-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
The substance does not significantly accumulate in organisms.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer:
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met. Furthermore, according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of 2-Propanamine, N- [2- [2-(2-methoxy ethoxy) ethoxy] ethyl] -2-methyl- (M3ETB, CAS 926622-96-0) (Q)SAR results were used for aquatic bioaccumulation. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, and for reasons of animal welfare, further experimental studies on aquatic bioaccumulation are not provided.
Assessment:
In accordance with column 2 of REACH Annex IX the study does not need to be conducted since the substance has a log Kow less or equal than 3. M3ETB (CAS 926622-96-0) has a measured log Kow of 0.9 (BASF SE, 2018; no. 17L00287). However, in order to assess the bioaccumulation potential of the test substance, the BCF was calculated with several estimation models. The table below lists the applied (Q)SAR models, the estimated BCF values and basic information on the applicability domain (AD). Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.3.1. The selected models comply with the OECD principles for (Q)SAR models.
Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models (AD = Applicability Domain)
Model |
BCF [L/Kg] |
In AD |
Restraints |
CAESAR v2.1.14 (VEGA v1.1.3) |
1.0 |
no |
Only moderately similar compounds with known experimental value in the training set have been found. |
KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
1.3 |
no |
- accuracy of prediction for similar molecules is not optimal - the maximum error in prediction of similar molecules has a high value, considering the experimental variability. |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation |
1.63 |
no |
The substance ionizes at physiologically relevant pH |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero |
1.74 |
no |
The substance ionizes at physiologically relevant pH |
BCF baseline model v02.09 (OASIS Catalogic v5.11.19): considering mitigating factors |
2.34 |
no |
The substance is not within the structural applicability domain of the model due to 6.67% unknown molecules. |
Meylan v1.0.3 (VEGA v1.1.3) |
3.0 |
no |
- only moderately similar compounds have been found - the maximum error in prediction of similar molecules has a moderate value, considering the experimental variability - reliability of logP value is not optimal. |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) |
3.2 |
yes |
|
US EPA T.E.S.T. v4.1: Bioaccumulation: Consensus method |
11.7 |
yes |
Based on the mean absolute errors, the confidence in the predicted BCF values is low. |
BCF baseline model v02.09 (OASIS Catalogic v5.11.19): not incl. mitigating factors |
13.8 |
no |
The substance is not within the structural applicability domain of the model due to 6.67% unknown molecules. |
Conclusion:
The applied estimation models predicted for M3ETB (CAS 926622-96-0) BCF values in a range between 1.0 L/kg and 13.8 L/kg.
Based on the measured log Kow of 0.9 (BASF SE, 2018) and supported by a weight-of-evidence approach from calculated data, it can be concluded that significant accumulation in organisms is not to be expected.
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