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EC number: 608-554-0 | CAS number: 3090-56-0
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
Significant accumulation in organisms is not to be expected.
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 Vinylmercaptoethanol (CAS 3090-56-0) (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 experimental data on the bioaccumulation potential of Vinylmercaptoethanol (CAS 3090-56-0) are available. In order to assess the bioaccumulation potential of the test 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) for the compound. 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.
Summary of relevant information on aquatic bioaccumulation: Predicted BCF values for applied QSAR models sorted by BCF:
Model |
BCF [L/kg] |
In AD |
Restraints |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation |
1.17 |
yes |
- |
BCFBAF v3.01 (EPI Suite v4.11): Arnot-Gobas BCF, upper trophic, incl. biotransformation of zero |
1.32 |
yes |
- |
BCF KNN/Read-Across v1.1.0 (VEGA v1.1.3) |
1.58 |
no |
- only moderately similar compounds with known experimental value have been found - some atom centered fragments of the compound have not been found or are rare fragments |
CAESAR v2.1.14 (VEGA v1.1.3) |
3 |
no |
- no similar compounds with known experimental value - some similar molecules found have experimental values that disagree with predicted value - the max. error in prediction of similar molecules has a moderate value, considering experimental variability - a prominent number of atom centered fragments of the compound have not been found or are rare fragments |
Meylan v1.0.3 (VEGA v1.1.3) |
3 |
no |
- no similar compounds with known experimental value have been found - reliability of logP value is not optimal - a prominent number of atom centered fragments have not been found or are rare fragments |
BCFBAF v3.01 (EPI Suite v4.11): Meylan et al. (1997/1999) |
3.16 |
yes |
- |
US EPA T.E.S.T. v4.2.1: Bioaccumulation: Consensus method |
3.61 |
yes |
- |
(AD = Applicability Domain)
Considering all models applied for Vinylmercaptoethanol (CAS 3090-56-0), the estimated BCF values range from 1.17 to 3.61 L/kg. Based on the available information on the log Kow (log Kow= 0.6; measured; BASF SE, 2017; report no. 17L00128) it can be concluded that significant accumulation in organisms is not to be expected.
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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