Registration Dossier
Registration Dossier
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EC number: 606-804-3 | CAS number: 21606-04-2
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: VEGA NIC 1.1.1
2. MODEL: BCF model (CAESAR) 2.1.14
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the BCF.
- Key result
- Type:
- BCF
- Value:
- 3 L/kg
- Remarks on result:
- other: Predicted BCF [L/kg]: 3
- Details on results:
- Prediction is 0.41 log(L/kg), the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- strongly similar compounds with known experimental value in the training set have been found
- accuracy of prediction for similar molecules found in the training set is good
- similar molecules found in the training set have experimental values that agree with the predicted value
- the maximum error in prediction of similar molecules found in the training set has a low value, considering the experimental variability
- descriptors for this compound have values inside the descriptor range of the compounds of the training set
- all atom centered fragment of the compound have been found in the compounds of the training set. - Conclusions:
- Predicted BCF [L/kg]: 3.
- Executive summary:
The BCF value was estimated using BCF model (CAESAR) 2.1.14. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The predicted BCF value is 3 L/kg.
Reference
Description of key information
The BCF value was estimated using BCF model (CAESAR) 2.1.14. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The predicted BCF value is 3 L/kg.
Key value for chemical safety assessment
- BCF (aquatic species):
- 3 L/kg ww
Additional information
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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