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EC number: 211-158-7 | CAS number: 631-41-4
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 tetrakis(2-hydroxyethyl)ammonium hydroxide (CAS 631-41-4) (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. tetrakis(2-hydroxyethyl)ammonium hydroxide (CAS 631-41-4) has an estimated log Kow of -5.96 (calculated with KOWWIN model v1.68, EPI Suite v4.11).
In order to assess the bioaccumulation potential of the test substance, the BCF was calculated with several estimation models. The applied (Q)SAR models are listed below as well as the estimated BCF values and basic information on the applicability domain (AD) for the compound. 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 sorted ascending by BCF:
Model |
BCF [L/kg] |
In AD |
Restraints |
BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
0.58 |
no |
- the maximum error in prediction of similar molecules found in the training set has a high value, considering the experimental variability; - a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (1 unknown fragments found). |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero |
0.89 |
no |
- Maximum number of instances of biotransformation fragments in one of the training set compounds exceeded. - Log Kow is outside the range of the training set |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation |
0.89 |
no |
- Maximum number of instances of biotransformation fragments in one of the training set compounds exceeded. - Log Kow is outside the range of the training set |
CAESAR v2.1.14 (VEGA v1.1.3) |
2 |
no |
- a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (1 unknown fragments found). |
Meylan v1.0.3 (VEGA v1.1.3) |
3 |
no |
- the maximum error in prediction of similar molecules found in the training set has a high value, considering the experimental variability; - reliability of logP value used by the model is not adequate; - a prominent number of atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (1 unknown fragments found). |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999)
|
3.16 |
no |
Maximum number of instances of biotransformation fragments in one of the training set compounds exceeded. |
(AD = Applicability Domain)
Considering all models applied for the test substance, the estimated BCF values range from 0.58 to 3.16 L/kg. The substance was outside the applicability domain of all models applied.
Based on the available data on the log Kow (-5.96; calculated with KOWWIN model v1.68, EPI Suite v4.11) and the calculated BCF values, significant accumulation of tetrakis(2-hydroxyethyl)ammonium hydroxide (CAS 631-41-4) in organisms is not to be expected.
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