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Diss Factsheets
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EC number: 953-704-3 | CAS number: 2411191-47-2
- 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 irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- in silico prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- February 05th, 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
iSafeRat
2. MODEL (incl. version number)
iSafeRat Skin irritation/corrosion prediction model v1.0: iSafeRat SIC
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC1CC(=CCCC=O)CC1(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details see attached QPRF
- Defined endpoint: Acute skin irritation/corrosion
- Unambiguous algorithm: yes
- Defined domain of applicability: yes
- Appropriate measures of goodness-of-fit: yes
- Mechanistic interpretation: yes
5. APPLICABILITY DOMAIN
- Descriptor domain: inside
- Structural domain: inside
- Mechanistic domain: inside
- Similarity with analogues in the training set: yes
6. ADEQUACY OF THE RESULT
iSafeRat skin irritation/corrosion model was trained with chemicals that had studies for skin irritation/corrosion which allowed to conclude on the GHS/CLP classification criteria. Therefore, the predictions from the iSafeRat SIC are considered to be equivalent to the GHS/CLP classification, as would be expected from an OECD TG 404 experimental study.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guideline
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Model description: The iSafeRat skin irritation/corrosion prediction model determines whether the applied dose of a chemical substance causes cytotoxicity, thereby responsible for erythema and/or oedema as both lesions are driving the classification according to CLP and GHS. The dose applied and the physico-chemical properties of the test substance are the input of a series of algorithms to determine: the substance concentration in the viable epidermis and to establish if this concentration reaches a cytotoxic concentration for the keratinocytes. These concentrations are plotted against the logarithm of the subcooled water solubility of the substances (Log SCLS). The plot is subdivided into corrosive, irritant and non-irritant zones. The test item will fall into one of these zones, thereby allowing a classification.
The iSafeRat skin irritation/corrosion "aldehyde model" has an accuracy of 75% and a sensitivity for irritants (category 2) chemicals of 100% (9 irritant chemicals/9 total), based on the local model’s training set. - GLP compliance:
- no
- Remarks:
- Not applicable (QSAR model)
Test material
- Reference substance name:
- (4E)-4-(3,3,4R-trimethylcyclopentylidene)butanal
- Molecular formula:
- C12 H20 O
- IUPAC Name:
- (4E)-4-(3,3,4R-trimethylcyclopentylidene)butanal
- Reference substance name:
- (4E)-4-(3,3,4S-trimethylcyclopentylidene)butanal
- Molecular formula:
- C12 H20 O
- IUPAC Name:
- (4E)-4-(3,3,4S-trimethylcyclopentylidene)butanal
- Test material form:
- liquid
- Details on test material:
- - SMILES: CC1CC(=CCCC=O)CC1(C)C
- Molecular formula: C12H20O
- Molecular weight: 180.29 g/mol
Constituent 1
Constituent 2
Test animals
- Species:
- rabbit
Results and discussion
In vivo
Results
- Irritation parameter:
- erythema score
- Time point:
- 24/48/72 h
- Score:
- > 2.3
- Reversibility:
- other: not applicable (QSAR prediction)
- Remarks on result:
- positive indication of irritation
Applicant's summary and conclusion
- Interpretation of results:
- Category 2 (irritant) based on GHS criteria
- Remarks:
- QSAR prediction
- Conclusions:
- The test item was predicted as irritant to skin according to Regulation (EC) No. 1272/2008 (CLP) and to GHS using the iSafeRat skin irritation/corrosion v1.0. The test item falls within the applicability domain of the model’s training set and was hence reliably predicted for its skin irritation/corrosion potential. Therefore, this endpoint prediction can be considered reliable with restrictions. The prediction is accorded a Klimisch score K2, based on the results being “derived from a (Q)SAR model, with limited documentation/justification, but validity of model and reliability of prediction considered adequate.”
- Executive summary:
The test item was predicted as irritating to skin using the iSafeRat skin irritation/corrosion prediction model. The prediction is considered reliable based on the evaluation of the applicability domain of the model, relative to the test item and the quality of the data used to generate the prediction.
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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