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EC number: 213-590-1
CAS number: 991-84-4
Significant accumulation in organisms is not to be expected.
In Article 13 of Regulation (EC) No
1907/2006, it is laid down that information on intrinsic properties of
substances may be generated by means other than tests, provided that the
conditions set out in Annex XI (of the same Regulation) are met.
Furthermore according to Article 25 of the same Regulation testing on
vertebrate animals shall be undertaken only as a last resort.
According to Annex XI of Regulation
(EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific
validity of the (Q)SAR model has been established, (2) the substance
falls within the applicability domain of the (Q)SAR model, (3) the
results are adequate for the purpose of classification and labeling
and/or risk assessment and (4) adequate and reliable documentation of
the applied method is provided.
For the assessment of EC 213-590-1
(Q)SAR results were used for aquatic bioaccumulation. The criteria
listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be
adequately fulfilled and therefore the endpoint(s) sufficiently covered
and suitable for risk assessment.
Therefore, and for reasons of animal
welfare, further experimental studies on bioaccumulation are not
The bioaccumulative potential of EC
213-590-1 was assessed in a weight of evidence approach including
several QSAR estimations and data on the molecular size and log Kow.The
single QSAR models and their results are summarized in the table below.
Catalogic v5.11.19; BCF base-line model v02.09
All mitigating factor applied; 76.67% in structural domain
The substance is within the molecular weight range but outside the logKow range.
Arnot-Gobas upper trophic level; incl. biotransformation estimates
Arnot-Gobas upper trophic level; incl. biotransformation rate of zero
Consensus method; in domain
VEGA v1.1.1; CAESAR v2.1.14
According to the model’s global AD index, the predicted substance is out of the Applicability Domain of the model.
VEGA v1.1.1; Meylan v1.03
VEGA v1.1.1; Read-Across v1.1.0
According to the results of the models
the compound does not have a bioaccumulative potential.
The BCF base-line model integrated in
Catalogic is a sophisticated model which takes into account different
mitigating factors, i.e. acids, metabolism, phenols, size and water
solubility. The compound was inside the parametric and the mechanistic
domains of the compound. 76.67% of the fragments of the target chemical
are present in correctly predicted training chemicals and only 23.33% of
the fragments were unknown to the tool. The result is regarded as
reliable and suitable to be used in a weight of evidence approach. With
all mitigating factors applied the BCF is determined as 7.4. The biggest
influence on the bioaccumulative potential has the water solubility
followed by the size of the compound both limiting the uptake.
Furthermore, even without considering any mitigating factors the BCFmax
is only at 10.2 L/kg which is clearly indicative of a low
US EPA’s EPISuite includes the
regression-based estimation and the Arnot-Gobas model which takes
biotransformation processes into account. The present chemical is within
the molecular weight range but outside the log Kow range of both the
regression-based estimation and the Arnot-Gobas model. The
regression-based model predicted a BCF of 3.16 L/kg. Corrections for an
aromatic sym-triazine ring and a tert-butyl ortho-phenol group were
applied in the equation used for the estimation. The Arnot-Gobas model
predicted BCF values of 0.9044 and 0.9406 L/kg for the upper trophic
level including biotransformation rate estimates and biotransformation
rates of zero. Although the substance is outside of the logKow range,
the results concerning the BCF are regarded as suitable in a weight of
evidence approach because calculated logKow values above 10 are usually
indicative for chemicals with a lower bioaccumulative potential. The
present substance has a calculated logKow of 13.25.
US EPA’s Toxicity Estimation Software
Tool (T.E.S.T.) uses five submodels to estimate the BCF of the target
chemical. These results are then averaged in the consensus approach to
provide a higher reliability. With the exception of the Group
Contribution Method, the target compound is inside of the applicability
domain of the single submodels . However, the confidence in the
estimated BCF values of the single submodels is not optimal. The
consensus model predicts the BCF by calculating the average of the
predicted BCF values from the other QSAR methodologies while taking the
applicability domain of the models into account. This method typically
provides the highest prediction accuracy since errant predictions are
dampened by the predictions from the other methods. In addition, this
method provides the highest prediction coverage because several methods
with slightly different applicability domains are used to make a
prediction. The averaged result of the consensus method was a BCF of
The VEGA package includes three
different estimations tools with each of them providing detailed
information on the applicability domain. None of the models was
considered in the weight of evidence approach because the domain scores
delivered a non-optimal assessment resulting in the compound being out
of the applicability domains.
According to ECHA’s Guidance on
Information Requirements and Chemical Safety Assessment chapter R.11 –
PBT Assessment, compounds with an average maximum diameter of >1.7 nm
together with molecular weight of greater than 1100 are unlikely to have
a BCF of >2000. Although the compound has a molecular weight of only 588
the DiamMax-average is 2.1 nm and even the DiamMax-Min is 1.7 nm.
Furthermore, the aquatic BCF of a substance is probably lower than 2000
if the calculated logKow is higher than 10. The present compound has a
calculated logKow of 13.25.
In conclusion, using all available
data in a weight of evidence approach, the compound does not have any
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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