Registration Dossier
Registration Dossier
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EC number: 952-496-1 | CAS number: -
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR Toolbox
2. MODEL (incl. version number)
QSAR Toolbox V4.3
Protein binding alerts for skin sensitization by OASIS v1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES O=C(CC#N)NCC1CC2CC(CNC(=O)CC#N)C1C2
For further information on applicability domains, revelvance of it and group members, please see the attached OECD QSAR Toolbox exported Rpediction and Cateogry reports.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- - Software tool(s) used including version:
OECD QSAR Toolbox V4
- Model description: see field 'Justification for non-standard information' and Attached Prediction and Cateogry Approach Reports. - GLP compliance:
- not specified
Test material
- Reference substance name:
- N,N'-[bicyclo[2.2.1]heptane-2,6-diylbis(methylene)]bis(2-cyanoacetamide)
- Molecular formula:
- C15H20N4O2
- IUPAC Name:
- N,N'-[bicyclo[2.2.1]heptane-2,6-diylbis(methylene)]bis(2-cyanoacetamide)
- Reference substance name:
- Ethyl cyanoacetate
- EC Number:
- 203-309-0
- EC Name:
- Ethyl cyanoacetate
- Cas Number:
- 105-56-6
- Molecular formula:
- C5H7NO2
- IUPAC Name:
- ethyl cyanoacetate
- Test material form:
- solid
Constituent 1
impurity 1
Results and discussion
Effect levels
- Key result
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 2 030 mg/kg bw
- Remarks on result:
- other: Predicted using OECD QSAR Toolbox.
Applicant's summary and conclusion
- Interpretation of results:
- Category 5 based on GHS criteria
- Conclusions:
- The LD50 in the rat was predicted as 2.03E+03 mg/kg using OECD QSAR Toolbox. Due to the nature of this prediction and it's proximity to the Category 4 cut off value of 2000 mg/kg bw, an Acute Oral Toxicity Category 4 classification has been adopted.
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.
