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QSAR estimations assume a Log Kow of 19.84 for the whole molecule (CAS 94277 -77 -7) and a Log KOW of 14.41 for the molecule without the compound 3 -(2 -Ethylhexyloxy)propylamine and a Log Kow of 2.94 for 3 -(2 -Ethylhexyloxy)propylamine. In the following the assessment of the bioaccumulation potential of CAS 94277-77-7 is based on estimations of the BCF were performed with three different models. The results are evaluated in a weight-of-evidence approach.

Catalogic v5.11.16 – BCF base-line model v.02.08:

BCF calculation using the CATALOGIC v. 5.11.16 BCF base-line model are available for CAS 94277-77-7:

The BCF model was run to calculate the BCF. In doing so, the influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism were considered also by the model. Taking into account these mitigating factors the BCF was reduced to 7.41 (log BCF = 0.87). In this case the reduction of the BCF is mainly due to metabolism.

For molecular size a cut-off value is discussed in the literature indicating a limited bioaccumulation potential. The PBT working group on hazardous substances discussed a maximum diameter of > 17.4 Å (Comber et al., 2006). The DiamMax-Average of the structure is determined to be 35.640 Å. All in all, based on the predicted BCF of 5.75 significant bioaccumulation is not to be expected in animal tissues.

 

EPISuite v4.11/BCFBAFv3.01:

Using the regression-based method for the ionic molecule (Meylan et al. 1997/1999), the BCF was estimated to be 3.162 L/kg for the structure using the log Kow 19.84.

The Arnot-Gobas upper trophic model including biotransformation predicted a BCF of 0.893 L/kg for the substance. 

 

CONCLUSIONS:

The BCF calculations based on Arnot-Gobas upper trophic including biotransformation indicate reduced potential for bioaccumulation (BCF<500), the results of the Catalogic and BCF calculations for the “regression-based estimates” show a clear trend of a reduced bioaccumulation potential.

Based on the Catalogic calculations a significant bioaccumulation potential can be excluded (log BCF 0.87) resulting in a BCF of 7.41. 

Furthermore, due to a molecular mass greater than 700, the test substance is not readily taken up by fish, because of possible steric hindrance at passage of gill membranes or cell membranes of respiratory organs (Technical Guidance Document on Risk Assessment (TGD) Part 2 (2003), Institute for Health and Consumer Protection, European Chemicals Bureau).In addition, based on current knowledge, a calculated log Kow of 10 or above is taken as an indicator of reduced bioconcentration. (Chapter R.7C-Endpoint Specific Guidance; R7.10.3.4)

Taking into account the DiamMax Average of 35.640 (DiamMax Max Value of 42.511 Å) for the structure as indicated by Catalogic, the substance is expected to be not bioaccumulative.

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