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Diss Factsheets
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EC number: 228-705-0 | CAS number: 6330-25-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- other: in-silico
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting 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
OASIS TIMES v2.27.19.13
2. MODEL
Skin sensitization with autoxidation, v. 21.26
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CNC(=O)CC#N
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is attached.
- Defined endpoint: Predicts Skin sensitizer versus non-Sensitizer
- Unambiguous algorithm: yes
- Defined domain of applicability: yes
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Statistics for goodness-of-fit:
For 875 chemicals, the TIMES-SS model was able to predict correctly 90% of the strong sensitizers,
55% of the weak sensitizers and 77% of the non-sensitizers, i.e., an overall performance of 78 %.
Sensitivity: 78 %
Specificity: 77 %
An external validation with substances not in the model training set was published by Teubner et al., Regulatory Toxicology and Pharmacology 67 (2013) 468–485 showing perfect predictivity for substances 100% in the model domain.
- Mechanistic interpretation: Alerts for protein binding
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: The substance is in the descriptor domain.
- Structural and mechanistic domains: The following atom-centered fragments are identified:
Fragments in correctly predicted training chemicals – 85.71%
Fragments in non-correctly predicted training chemicals – 0.00%
Fragments not present in the training chemicals – 14.29%
In the absence of a mechanistic alert, the mechanistic domain is not applicable.
- Similarity with analogues in the training set: No similar substances were found in the training set using the following search criteria:
Target: CNC(=O)CC#N
Threshold=60%,
Tanimoto (Jaccard)(Atom centered fragments)
Atom type; Count H attached; Hybridization
- Other considerations (as appropriate): Similar substances (Tanimoto, 80%) were identified via ChemIDplus advanced. CAS 107-91-5 and CAS 621-03-4 were identified as similar substances. No skin sensitization hazard data could be retrieved in the registrant`s internal database nor in Toxnet or in eChemPortal. Secondary information on a Buehler test (OECD 406) with a more remote analogue substance CAS 105-34-0 indicates absence of a skin sensitizing potential. In CAS 105-34-0 , the nitrogen of the amide function is an oxygen (=ester function).
6. ADEQUACY OF THE RESULT
No structural alert for protein binding was identified for the parent or predicted metabolites. The substance is well represented by the training set since 85.7% of the atom-centered fragments are found in substances in the model training set, and off of these fragments belong to substances that are currectly predicted by the training set. There are no fragments that give conflicting predictings. 14.3% of the atom-centered fragments are not represented in the model training set.
Data source
Materials and methods
- Principles of method if other than guideline:
- The chemical structure is processed against a database containing structural alerts for protein binding (OASIS protein binding module of the OECD QSAR toolbox, v.2.0). The module for skin metabolism prediction was included.
Test material
- Reference substance name:
- 2-cyano-N-methylacetamide
- EC Number:
- 228-705-0
- EC Name:
- 2-cyano-N-methylacetamide
- Cas Number:
- 6330-25-2
- Molecular formula:
- C4H6N2O
- IUPAC Name:
- 2-cyano-N-methylacetamide
Constituent 1
Results and discussion
Applicant's summary and conclusion
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- The substance is predicted as being non-skin sensitzing by QSAR (TIMES-SS).
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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