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EC number: 613-583-7 | CAS number: 64366-79-6
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
A significant accumulation in organisms is not expected.
Key value for chemical safety assessment
Additional information
No experimental data on the bioaccumulation behavior of the test substance are currently available. The log Pow values of the components of this multiconstituent substance were determined to exceed the approx. cut-off value of 6.5 of the applied method (OECD 117 testing, BASF SE, 2012). Therefore, a representative structure was used in order to calculate a representative log Kow value. The log Kow value of this representative structure was calculated to be approx. 27.6 using EPI Win v4.10 (BASF SE, 2013). The Average Molecular Weight (Mw) of the multiconstituent substance was determined to amount to 2300 g/mol (BASF SE 11 L00395, 2012). According to Guidance on information requirements and chemical safety assessment Chapter R.11: PBT Assessment, a log Kow > 10 and a molecular weight higher than 1100 g/mol are indicators of a reduced bioaccumulation potential (not B).
The extent of the bioaccumulation potential of the test compound was investigated using three scientifically acceptable calculation models:
A calculation using CATALOGIC v.5.11.2, BCF base-line model v2.05 was conducted with a representative molecule structure in order to estimate the bioaccumulation potential of the test substance (BASF SE 2013). This model calculates the BCF implicating the log Kow value and the water solubility of the test substance. Furthermore, the influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism are also considered by the model. Taking into account these mitigating factors the BCF is reduced to approx. 7.43.
In a second calculation the calculation model T.E.S.T., provided by the US EPA, was applied (v4.1). This model predicts a bioaccumulation factor of 1.88 (log BAF of 0.27) for the test compound.
For the third calculation the BCFBAF v.3.01 of EPISuite v4.10 was used. The calculation revealed a BCF value of 3.162.
Based on the obtained results from various calculation models and its clarified molecular properties, the test compound and its major components are not expected to significantly accumulate in organisms.
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