Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 606-804-3 | CAS number: 21606-04-2
Endpoint summary
Administrative data
Key value for chemical safety assessment
Effects on fertility
Description of key information
No data are available.
Effect on fertility: via oral route
- Endpoint conclusion:
- no study available
Effect on fertility: via inhalation route
- Endpoint conclusion:
- no study available
Effect on fertility: via dermal route
- Endpoint conclusion:
- no study available
Additional information
No data are available.
Effects on developmental toxicity
Description of key information
No data are available.
Effect on developmental toxicity: via oral route
- Endpoint conclusion:
- no study available
Effect on developmental toxicity: via inhalation route
- Endpoint conclusion:
- no study available
Effect on developmental toxicity: via dermal route
- Endpoint conclusion:
- no study available
Additional information
No data are available.
Toxicity to reproduction: other studies
Description of key information
The Relative Binding Affinity (RBA) classification model for endocrine disruptor was estimated using Relative Binding Affinity model (IRFMN) 1.0.1. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The compound was predicted as inactive.
Link to relevant study records
- Endpoint:
- toxicity to reproduction: other studies
- Remarks:
- Relative Binding Affinity (RBA) classification model for endocrine disruptor screening
- 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: Relative Binding Affinity model (IRFMN) (version 1.0.1)
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:
- Relative Binding Affinity (RBA) classification model for endocrine disruptor screening based on the model published in A. Roncaglioni, N. Piclin, M. Pintore, E. Benfenati, "Binary classification models for endocrine disrupter effects mediated through the estrogen receptor", SAR and QSAR in Environmental Research (2008), 19, 7-8.
- Conclusions:
- For the Relative Binding Affinity (RBA) classification model for endocrine disruptor the compound was predicted as inactive.
- Executive summary:
The Relative Binding Affinity (RBA) classification model for endocrine disruptor was estimated using Relative Binding Affinity model (IRFMN) 1.0.1. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The compound was predicted as inactive.
Reference
Prediction is Inactive, 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 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.
Mode of Action Analysis / Human Relevance Framework
No data are available.
Justification for classification or non-classification
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.
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.
