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EC number: 224-536-1 | CAS number: 4402-30-6
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
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 tridecylamine, branched and linear (CAS 86089-17-0) (Q)SAR results were used for 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 bioaccumulation are not provided.
Assessment
No experimentally determined BCF is available for 1,1'-(methylimino)dipropan-2 -ol (CAS 4402 -30 -6). However, the partition coefficient octanol/water of 1,1'-(methylimino)dipropan-2 -ol (CAS 4402 -30 -6) was determined experimentally to be log Kow = -0.03 (BASF AG, 1993; J.No. 93P000886.03; see IUCLID Ch. 4.7). In accordance with column 2 of REACH Annex IX, the study need not be conducted since the substance has a log Kow less or equal than 3.
In order to assess the bioaccumulation potential, several QSAR models were used to predict the BCF. The BCF-baseline model of Catalogic predicted the highest BCF as 10.1. This value is the maximum BCF which does not consider any mitigating factors (e.g. molecular size, water solubility, metabolism). The results are summarized in the table below sorted ccording to the calculated BCF value (AD = applicability domain).
Model |
BCF (L/kg) |
In AD |
Restraints |
BCFBAF v3.01: Arnot & Gobas (2003) (EPI Suite v4.11): incl. biotransformation |
0.91 |
No |
The substance ionizes appreciably under environmentally relevant conditions. |
BCFBAF v3.01: Arnot & Gobas (2003) (EPI Suite v4.11): excl. biotransformation |
0.99 |
No |
The substance ionizes appreciably under environmentally relevant conditions. |
CAESAR v2.1.14 (VEGA v1.1.3) |
1 |
Yes |
- |
US EPA T.E.S.T.v4.2.1: bioaccumulation |
1.4 |
Yes |
Based on the mean absolute error, the confidence in the predicted BCF values is low. |
BCF baseline model v2.09 (OASIS Catalogic v5.12.1): incl. mitigating factors |
2.3 |
Yes |
Water solubility had the highest mitigating effect on the BCF. Metabolism and molecular size had a smaller effect on the BCF. |
Meylan v1.0.3 (VEGA v1.1.3) |
3 |
No |
According to the model, the estimated log Kow is not adequate. In addition, the maximum error in prediction of similar molecules found in the training set has a high value considering the experimental variability. |
BCFBAF v3.01: Meylan et al.(1997/1999) (EPI Suite v4.11) |
3.2 |
Yes |
- |
KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
4 |
No |
The maximum error in prediction of similar molecules found in the training set has a high value considering the experimental variability. |
BCF baseline model v2.09 (OASIS Catalogic v5.12.1): excl. mitigating factors |
10.1 |
Yes |
- |
It can be concluded that significant accumulation in organisms is not to be expected.
In addition to the estimated data for the target substance itself, a bioaccumulation study is available for the structurally similar substance 1,1',1''-nitrilotripropan-2-ol (CAS 122 -20 -3). The study was performed by the Japanese authorities (NITE, MOE, CITI) similar to OECD 305C with Cyprinus carpio as test species. The uptake phase was 6 weeks. The fish were exposed to two concentrations (nominal: 2.5 mg/L and 0.25 mg/L). The BCF values were < 0.06 L/kg at 2.5 mg/L and < 0.57 L/kg at 0.25 mg/L (J-CHECK, 2018). The result supports the conclusion from the estimated data that significant accumulation in organisms is not to be expected.
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