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The bioconcentration potential of the reaction mass constituents in BADGE IPD adduct have been assessed using a QSAR algorithm as described by Dimitrov et al (2005) and implemented in OASIS CATALOGIC. The QSAR modell fullfills the OECD criteria for regulatory acceptance. The model estimates steady state whole fish bioconcentration factor (BCF) based on a maximum BCF and mitigating factors that reduce the BCF.

Structural analogues identified from the training set have been processed parallel to the unknown. The unknown is within the parametric domain of the model however within less than 50% of the structural domain as defined by first neighbour atom centred fragments.

Assuming that the prediction falls within the range of accurate predictions as defined by the developer the following BCF are calculated for the reaction mass BAGE IPD adduct constituents:

 

Molecule

 

log BCFcalc

BCF
[(mg/kg w.w.) /(mg/L)]


BAGE IPD adduct constituents

c1(C(C)(C)c2ccc(OCC(O)CNC3CC(C)(C)CC(CN)C3)cc2)ccc(OCC(O)CNC2CC(C)(C)CC(CN)C2)cc1

0.71 ± 0.28

5.13 (2.7–9.77)

Based on a decision rule published by Dimitrov et al (2005), the reaction mass of BADGE IPD is not bioaccumulative with high confidence.

Dimitrov, S., N. Dimitrova, et al. (2005). "Base-line model for identifying the bioaccumulation potential of chemicals." SAR QSAR Environ Res 16(6): 531-554.