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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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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 2-[2-(dimethylamino)ethoxy]-N-methylethanamine (TMAEE) (CAS 93240-93-8) (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:


No studies are available for the bioaccumulation assessment of the substance. 


 


In order to assess the bioaccumulation potential of the substance, the BCF was calculated with several estimation models. Considering all models applied for the substance, the estimated BCF values range from 0.9 to 9.42 L/kg. The substance was within the applicability domain of all estimation models except of the BCF base-line model of OASIS Catalogic v5.14.1.5.


 


- BCF base-line model v04.11 (OASIS Catalogic v5.14.1.5): The model estimated a BCF of 9.42 L/kg without considering mitigation factors. But, water solubility and, for a minor part, metabolism and molecular size reduce the log BCF to 2.69 L/kg as estimated by the model. The substance is not completely within the applicability domain of the model as a small fraction (10%) of the substance's fragments was not identified in the training set chemicals (BASF SE, 2020). However, this should have no greater impact on the relevance and the reliability of the estimated BCF.


 


- BCFBAF v3.01 (EPI Suite v4.11): Based on the calculated log Kow of -0.75 (KOWWIN v1.8, EPI Suite v4.11, BASF SE, 2018), a BCF value of 3.2 L/kg was estimated with the submodel Meylan et al. (1997/1999). This BCF estimate can be regarded as accurate as the compound was within the applicability of the model, indicating that significant bioaccumulation in organisms is not to be expected. Using the Arnot &Gobas (2003) submodel with included biotransformation rate estimates, the BCF was calculated to be 0.9 L/kg (BASF SE, 2018). The substance was not within the applicability domain of this submodel; the estimation may be less accurate due to the substance's property to appreciably ionize at physiological pH.


 


- T.E.S.T. v4.2.1 (US EPA, 2016): The model is validated using statistical external validation using separate training and test data sets. The Consensus method averages the reasonable results from all applicable methods of T.E.S.T.: hierarchical clustering, single model, group contribution, FDA, and nearest neighbor, resulting in a BCF of 1.89 (BASF SE, 2018). The confidence in the results is high and the substance is within the applicability domain of the model.


 


- VEGA v1.1.5: The KNN/Read-Across submodel v1.1.0 estimated a BCF of 1.23 L/kg (log BCF = 0.09); the substance was within the model's applicability domain.


 


Conclusion:


Based on the calculated BCF data, it can be concluded that TMAEE (CAS 93240-93‑8) is not expected to significantly accumulate in organisms.