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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Description of key information

Accumulation in organisms is not to be expected

Key value for chemical safety assessment

Additional information

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. The substance has a log Kow of -1.16 (measured; BASF SE, 2011; report no. 10L00407).

To support this assessment, the bioconcentration factor was calculated using four QSAR models. The substance was within the applicability domain of the applied models.

- EPISuite v4.1/BCFBAFv3.01: A BCF value of 3.16 was estimated on the basis of the log Kow of -1.16 (measured; BASF SE, 2011; report no. 10L00407) (BASF SE, 2012). The substance falls within the estimation domain for the BCF, but not for the estimation of the biotransformation rate.

- BCF CAESAR model v2.1.11 (VEGA): A BCF of 3 was predicted by this model (log BCF = 0.48). The log Kow value stated by this model was -0.51. The substance was within the applicability domain (3 out of 3 stars). Two structural alerts were noted by the model: tertiary amines (SR 05) and OH group (PG06). The tertiary amines fragment has been found in a number of non-bioaccumulative molecules even with high log Pow values. In addition the OH group increases the hydrophilicity of a compound which is related to lower values of BCF.

- BCF Read-Across model v1.0.0 (VEGA): A BCF of 0.7 was predicted by this model (log BCF = -0.15). The log Kow values stated by this model were -0.76 (ALogP) and -0.51 (MLogP). The substance was within the applicability domain (3 out of 3 stars).

- T.E.S.T.v4.1 (US EPA model): The substance was within the applicability domain of all 5 individual methods (hierarchical clustering, single model, group contribution, FDA, nearest neighbor). The methods were validated using statistical external validation using separate training and test data sets. The Consensus method averages the reasonable results from all applicable models. Following EPA, the Consensus method yields the best results in terms of prediction accuracy and coverage. Regarding the test item, the predicted BCF values ranged from 0.027 to 1.65.The Consensus method resulted in a BCF of 0.9 (BASF, 2012). The substance was within the applicability domain of all models. The confidence in the results is great since the predictions for similar chemicals were better than for the entire set of chemicals. This applies to the external test set as well as to the training set with an exception for the single model and the group contribution method where the mean absolute error (MAE) of similar chemicals of the training set were higher than the MAE for the whole training set.

- Catalogic v5.11.13, BCF base-line model v02.07: The substance was within the applicability domain of the model. The BCF was estimated to be 9.3 (log BCF = 0.97) without considerig any mitigating factors. Water solubility had the highest mitigating effect on the bioaccumulation potential. The BCF was estimated to be 2.3 (log BCF = 0.37; BASF SE, 2014).

The estimated BCF values range between 0.7 and 3.2. Based on the results it can be concluded that accumulation in organisms is not to be expected.