Registration Dossier

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

Currently viewing:

Administrative data

Link to relevant study record(s)

Description of key information

Due to the molecular size and weight of the substance and a QSAR calculation, significant accumulation in organisms is not to be expected. 

Key value for chemical safety assessment

Additional information

ECHA’s guidance on information requirements and chemical safety assessment chapter R.11 states, that an average maximum diameter of greater than 1.7 nm plus a molecular weight of greater than 1100 indicates that the substance is expected to be not bioaccumulative

The substance has a molecular weight of 2285.68 which significantly exceeds the threshold level of 1100 stated in ECHA's guidance document R.11. Moreover, the max. internuclear distance of the substance was determined to be 2.98 nm (CHEMSKETCH Version 10.02 (ACD/Labs, 2006)) which is significantly greater than 1.7 nm.

Both results are clear barriers to uptake. It is assumed, that the substance massively disturbs the entire interior structure of the lipid bilayer of the cell membranes and therefore does not accumulate to a significant amount.

The structure is too big to be estimated in the QSAR models and it consists of 4 identical structural subunits. Therefore, half of the molcular structure (2 subunits) was assessed with the BCF base-line model of Cataklogic (v. 209, July 2017). For half the the molcule a BCF of 7.4 - 9.1 was calculated with and without correction factors like water solubility. The DiamMax Average is 25.375. Therefore, it can be concluded that structures with at least 2 subunits of this type have no significant bioaccumulation potential due to their size.

Additionally, a QSAR calculation using US EPA's T.E.S.T. was conducted, which resulted in a BCF value of 3.25.