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QSAR estimations assume a Log Kow of 4.59 for the molecule indicating a potential for bioaccumulation. In the following the assessment of the bioaccumulation potential of CAS 634602 -80 -5 is based on estimations of the BCF were performed with three different models. The results are evaluated in a weight-of-evidence approach.

Catalogic v5.11.17 – BCF base-line model v.02.09:

BCF calculations using the CATALOGIC v. 5.11.17 BCF base-line model are available for CAS 634602 -80 -5:

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 6.61 (log BCF = 0.82). 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 17.890Å.

All in all, based on the predicted BCF of 6.61 significant bioaccumulation is not to be expected in animal tissues.

 

EPISuite v4.10/BCFBAFv3.01:

Using the regression-based method for the ionic molecule (Meylan et al. 1997/1999), the BCF was estimated to be 11.59 L/kg for the structure using the log Kow 4.59.

 

The Arnot-Gobas upper trophic model including biotransformation predicted a BCF of 172.2 L/kg for the substance. 

 

CONCLUSIONS:

The BCFBAF calculations based on Arnot-Gobas upper trophic including biotransformation indicate reduced potential for bioaccumulation (BCF<500), the results of the Catalogic and BCFBAF 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 0.82) resulting in a BCF of 6.61. Taking into account the DiamMax Average of 17.890 (DiamMax Max Value of 25.529 Å) for the structure as indicated by Catalogic, the substance is expected to be not bioaccumulative.

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