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EC number: 254-996-9
CAS number: 40601-76-1
According to REACH Annex IX,
bioaccumulation testing in aquatic species need not be conducted if the
test material has a low potential for bioaccumulation or a low potential
to cross biological membranes.
is highly insoluble in water (< 0.00002 g/L). Therefore, the partition
coefficient of the substance had to be estimated using QSAR rather than
measured. The estimated log Kow is 15.28 (EPIWIN Software). The very
high partition coefficient makes it very unlikely that the substance
will be able to cross cell membranes. Another uptake mechanism than
passive diffusion driven by hydrophobicity is not expected for the
present substance. This is further supported by the lack of systemic
toxicity in toxicity studies with mammals.
Additionally, the potential for
bioaccumulation was further investigated using different QSAR models.
Although the predictions are more or less of good reliability, all
results are presented. None of these models predict that the substance
could have a bioaccumulation potential with the only model outputting
reliable information predicting a BCF of 31.7 L/kg wet-weight (log BCF
In domain of applicability / Reliability
BCFBAF model v3.01
2.Arnot-Gobas BCF & BAF methods
1. Log BCF 0.5; BCF 3.16 L/kg ww
2. Biotransformation rate (kM) 0.00035 d (10g fish);
a) assuming biotransformation rate estimate: BCF upper trophic 0.893; BAF upper trophic 0.893; BCF mid trophic 0.9315; BAF mid trophic 0.9315; BCF lower trophic 0.9402; BAF lower trophic 0.9402
b) assuming a biotransformation rate of zero: BCF upper trophic 0.8934; BAF upper trophic 3.157
Out of domain (out of log Kow range, MW exceeds 600 g/mol)
1. Log BCF 1.32; BCF 20.92 L/kg ww
2. Log BCF 0.22-2.99; BCF 1.65 - 971.69 L/kg ww
3. Log BCF 1.03; BCF 10.84 L/kg ww
Low reliability of the predictions (MAE precision > MAE sets)
Out of domain for the other models in T.E.S.T.
Log BCF 1.501
BCF 31.7 L/kg ww
In domain of 12/17 models
ISIDA: Detailed information on the model
for BCF can be found in F. Lunghini, G. Marcou, P. Azam, R. Patoux, M.H.
Enrici, F. Bonachera, D. Horvath and A. Varnek, QSPR models for
bioconcentration factor (BCF): are they able to predict data of
industrial interest?, SAR QSAR Environ. Res. 30 (2019), pp. 507–524. The
predictor tool is publicly available at
This model uses fragments as molecular
descriptors and multiple algorithms to derive an estimation.
has an estimated log Kow of 15.28 and predicted BCF values well below
the 2000 threshold. It is generally accepted that substances with such a
high log Kow are very unlikely to have the ability to cross cell
membranes and therefore are very unlikely to accumulate in aquatic
organisms (Guidance on IR&CSA, Chapter R.11). This is further supported
by the lack of systemic toxicity in toxicity studies with mammals.
Based on the information available and in
accordance with the recommendations of Chapter R.7c of the Guidance on
IR&CSA on applying a Weight-of-Evidence approach, it is concluded that
the substance is not bioaccumulative or very bioaccumulative in aquatic
organisms. The value of the only reliable QSAR prediction is used for
the assessment, i.e. 31.7 L/kg ww.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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