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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 sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- in silico prediction model
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 09 July 2020
- Reliability:
- 1 (reliable without restriction)
- 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
Derek Nexus v6.1
2. MODELS (incl. version number)
Derek Nexus - skin sensitisation
Derek EC3 Model - 1.2.0
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
(See QMRF for details)
- Defined endpoint: Skin sensitisation in mammal and LLNA EC3 (%)
- Unambiguous algorithm: yes
- Defined domain of applicability: yes
- Appropriate measures of predictivity: The software reports the number of positive and negative compounds from the validation data sets that activate each alert and calculates positive predictivity using this data.
- 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
Derek Nexus skin sensitisation model is based on the activity (EC3 values) for nearest neighbours derived from a local lymph node assay data set of chemicals. This model gives quantitative EC3 predictions (given in % units) for alerting compounds which can be used for the purpose of classification and labelling and/or risk assessment.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
- Principles of method if other than guideline:
- Model description: Derek Nexus gives quantitative EC3 predictions (in % units) for alerting compounds for nearest neighbours derived from a local lymph node assay data set and gives negative predictions when no alert is fired for the skin sensitisation endpoint.
Alert writers design the patterns to describe the activating and deactivating features found during expert assessment of the alert training set. Structural fingerprints are generated using Derek EC3 model 2020 from the 685 compounds (comprising 595 sensitisers and 90 non-sensitisers) in the local lymph node data set [Canipa et. al., 2017]. Misclassified and unclassified features are generated by processing a large Skin Sensitisation reference set (comprising 1467 sensitisers and 1674 non-sensitisers) against Derek Nexus (v6.1) and fragmenting [Chilton et. al., 2018]. - GLP compliance:
- no
- Remarks:
- Not applicable (in silico 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
Results and discussion
In vitro / in chemico
Results
- Key result
- Group:
- test chemical
- Run / experiment:
- run/experiment 1
- Parameter:
- other: EC3
- Value:
- 14 %
- Vehicle controls validity:
- not applicable
- Negative controls validity:
- not applicable
- Positive controls validity:
- not applicable
- Remarks on result:
- positive indication of skin sensitisation
- Outcome of the prediction model:
- positive [in vitro/in chemico]
Applicant's summary and conclusion
- Interpretation of results:
- Category 1B (indication of skin sensitising potential) based on GHS criteria
- Remarks:
- LLNA EC3 value > 2% (predicted EC3 = 14%)
- Conclusions:
- Using DEREK Nexus skin sensitization model, the test item is inside the applicability domain of the model triggering 2 structural alerts: "alert 419 Aldehyde” and "alert 712 Terpenoid". The "alert 419 Aldehyde” has a predictive performance between 23% - 100% depending on the source of the data set.
Using Derek EC3 Model - 1.2.0, the test item generated an LLNA EC3 value of 14% via the nearest neighbors with "alert 419 Aldehyde” which is considered reliable and fit for purpose. - Executive summary:
The test item is predicted as weak skin sensitizer (Category 1B) with an LLNA EC3 value of 14% using the Derek EC3 Model - 1.2.0 in silico model. Based on the structural similarity verification of the data set used to generate the EC3 prediction and on the "alert 419 Aldehyde" predictive performance up to 100%, the prediction is considered reliable and fit for purpose.
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