Registration Dossier
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EC number: 225-007-8 | CAS number: 4605-14-5
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
The substance is not expected to significantly accumulate in organisms.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer
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 the substance, (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 aquatic bioaccumulation are not provided.
Assessment
No studies are available for the bioaccumulation assessment of the substance.
According to Regulation (EC) 1907 (2006), Annex IX, section 9.3.2, column 2, a study on bioaccumulation does not need to be conducted as the substance has a low potential for bioaccumulation. The substance has an estimated log Kow of -1.17 (KOWWIN v1.68; BASF SE, 2019; see IUCLID Ch. 4.7). Regarding these values, accumulation of the substance in organisms is not to be expected. Therefore, and for reasons of animal welfare, a study on bioaccumulation is not provided.
However, in order to assess the bioaccumulation potential of the substance, the BCF was calculated with several estimation models. The table below lists the applied (Q)SAR models, the estimated BCF values and basic information on the applicability domain (AD). Detailed information on the model’s results and the AD are given in the endpoint study records of IUCLID Chapter 5.3.1. The selected models comply with the OECD principles for (Q)SAR models.
The substance was in the applicability domain of four models, but not completely within the applicability domain of three other models. The estimated BCF values are within a small range: BCF = 1 – 9 L/kg. According to the BCF baseline model v3.10, water solubility and to a lesser part metabolism and molecular size reduce the bioaccumulation potential.
It can be concluded that significant bioaccumulation of the substance is not to be expected.
Summary of relevant information on aquatic bioaccumulation of the parent compound: Predicted BCF values for applied QSAR models sorted in ascending order by BCF (AD = Applicability Domain)
Model |
BCF [L/kg] |
In AD |
Restraints |
US EPA T.E.S.T.v4.2.1: Bioaccumulation: Consensus method |
0.29 |
Yes |
- |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas, upper trophic level, incl. biotransformation |
0.8996 |
No |
The calculation methods according to Arnot & Gobas (2003) may be less accurate, due to the substance's property to appreciably ionize at physiological pH. |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas, upper trophic level, without biotransformation |
0.9002 |
No |
The calculation methods according to Arnot & Gobas (2003) may be less accurate, due to the substance's property to appreciably ionize at physiological pH. |
CAESAR v2.1.14 (VEGA v1.1.3) |
1 |
No |
According to the model’s global AD index, the predicted substance could be out of the applicability domain of the model. |
KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
1.6 |
No |
According to the model’s global AD index, the predicted substance is out of the applicability domain of the model. |
BCF baseline model v3.10 (OASIS Catalogic v5.13.1): incl. mitigating factors |
2.5 |
Yes |
- |
Meylan v1.0.3 (VEGA v1.1.3) |
3 |
No |
According to the model’s global AD index, the predicted substance is out of the applicability domain of the model. |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al (1997/1999) |
3.2 |
Yes |
- |
BCF baseline model v3.10 (OASIS Catalogic v5.13.1): without mitigating factors |
9.3 |
Yes |
- |
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.
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