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EC number: 218-533-4 | CAS number: 2175-90-8
- 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
Endpoint summary
Administrative data
Description of key information
Combining the results derived from:
a) profiling results with OECD QSAR Toolbox v4.2,
b) QSAR predictions from VEGA, Danish QSAR Database, and iSafeRat® Skin Sensitisation Pilot model
c) And the structural alert results derived using Nexus DEREK v6.0.1
[cyclopenta-2,4 -dien-1 -ylidene(phenyl)methyl]benzene was predicted as non-sensitising to the skin.
Conclusions from individual models:
Profiling and chemical category approach results using the OECD QSAR Toolbox v4.2 suggests that the query substance is not a skin sensitiser.
Nexus DEREK v6.0.1 predicts the query substance as non-sensitiser to the skin.
iSafeRat® Skin Sensitisation Pilot Model predicts the query substance as non sensitiser to the skin because no structural alerts for skin sensitisation were triggered.
LeadScope model incorporated into the Danish QSAR Database predicts the query substance as non-sensitiser to the skin.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation, other
- Type of information:
- (Q)SAR
- Remarks:
- Danish QSAR Database
- Adequacy of study:
- supporting study
- Study period:
- 04-May-2018
- 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
- Remarks:
- Results are reliable but no QPRF report was generated as model output
- Justification for type of information:
- 1. SOFTWARE
Danish QSAR Database
2. MODEL
Models incorporated into Danish QSAR Database:
a) SciQSAR
b) Case Ultra
c) LeadScope
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1=CC=C(C=C1)C(=C2C=CC=C2)C3=CC=CC=C3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF of this model for further information about how the model satisfies the five recommended OECD principles for QSARs.
5. APPLICABILITY DOMAIN
Please refer to the attached QMRF of this model for further information about how the model's applicability domain.
6. ADEQUACY OF THE RESULT
If the substance falls within the applicability domain of the model, the result is expected to be reliable. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The skin sensitisation potential of the query substance was predicted using a battery of the following three different models incorporated into the tool:
a) SciQSAR
b) Case Ultra
c) LeadScope - GLP compliance:
- no
- Parameter:
- other: Non sensitising to the skin
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- other: non-sensitising to the skin
- Conclusions:
- LeadScope model incorporated into the Danish QSAR Database predicts [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene as non-sensitising to the skin.
- Executive summary:
LeadScope model incorporated into the Danish QSAR Database predicts [cyclopenta-2,4 -dien-1 -ylidene(phenyl)methyl]benzene as non-sensitising to the skin. The predictions from SciQSAR and Case Ultra were not reliable as the query substance falls outside their applicability domains.
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR prediction
- Type of information:
- (Q)SAR
- Remarks:
- QSAR prediction derived using iSafeRat Skin Sensitisation Pilot model
- Adequacy of study:
- weight of evidence
- Study period:
- 04-May-2018
- 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
- Remarks:
- The result is expected to be reliable however no QMRF or QPRF reports are provided as model output.
- Justification for type of information:
- 1. SOFTWARE
iSafeRat v1.7
2. MODEL (incl. version number)
iSafeRat Skin Sensitisation Pilot model v1.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1=CC=C(C=C1)C(=C2C=CC=C2)C3=CC=CC=C3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The pilot model triggers structural alerts for skin sensitisation for the query substance. No QMRF is available as the model is in its beta version.
5. APPLICABILITY DOMAIN
No QMRF is available currently for this model.
6. ADEQUACY OF THE RESULT
If no structural alerts are triggered, the query substance is expected to be non-sensitising to the skin. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- KREATiS is currently validating its High Accuracy QSAR to predict Skin Sensitisation. In the meantime, KREATiS has made available a Pilot model which could identify several structural alerts in a chemical structure for skin sensitisation. If no structural alerts are triggered, the pilot model classifies the substance as non sensitiser to the skin.
- GLP compliance:
- no
- Remarks:
- QSAR prediction
- Parameter:
- other: Non-sensitising to the skin
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- other: Non-sensitising to the skin
- Conclusions:
- iSafeRat Skin Sensitisation Pilot Model predicts [cyclopenta-2,4 -dien-1 -ylidene(phenyl)methyl]benzene as non sensitiser to the skin because no structural alerts for skin sensitisation were triggered.
- Executive summary:
iSafeRat® Skin Sensitisation Pilot Model predicts [cyclopenta-2,4 -dien-1 -ylidene(phenyl)methyl]benzene as non sensitiser to the skin because no structural alerts for skin sensitisation were triggered.
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR prediction based on structural alert system applied using Nexus DEREK v6.0.1
- Type of information:
- (Q)SAR
- Remarks:
- Structural alert system using Nexus DEREK v6.0.1
- Adequacy of study:
- key study
- Study period:
- 03-May-2018
- 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
- Remarks:
- Prediction report and QMRF are available. However, no QPRF was generated as model output.
- Justification for type of information:
- 1. SOFTWARE
Nexus DEREK
2. MODEL (incl. version number)
Nexus DEREK v6.0.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1=CC=C(C=C1)C(=C2C=CC=C2)C3=CC=CC=C3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF of this model for further information about how the model satisfies the five recommended OECD principles for QSARs.
5. APPLICABILITY DOMAIN
Please refer to the attached QMRF of this model for further information about the model's applicability domain (based on structural alerts)
6. ADEQUACY OF THE RESULT
If no structural alerts are triggered and if no misclassified features were identified in the chemical structure, the query substance can be considered as non-sensitising to the skin. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- DEREK predicts the skin sensitisation potential of a substance based on the triggered structural alerts for this endpoint. If the substance is a sensitiser, DEREK provides the EC3 value. The attached prediction report generated with this tool also provides detailed information about each triggered alert.
- GLP compliance:
- no
- Remarks:
- QSAR prediction
- Parameter:
- other: Non-sensitising in mammal
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- other: Non-sensitising to the skin
- Remarks:
- QSAR prediction based on structural alerts
- Conclusions:
- [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene did not match any structural alerts for skin sensitisation with Nexus DEREK therefore it was predicted as Non-sensitiser in mammal.
- Executive summary:
[cyclopenta-2,4 -dien-1 -ylidene(phenyl)methyl]benzene did not match any structural alerts for skin sensitisation with Nexus DEREK therefore it was predicted as Non-sensitiser in mammal.
- Endpoint:
- skin sensitisation, other
- Remarks:
- Profiling results using OECD QSAR Toolbox v4.2
- Type of information:
- (Q)SAR
- Remarks:
- Profiling results were generated by applying Skin Sensitisation profilers incorporated into the OECD QSAR Toolbox v4.2
- Adequacy of study:
- supporting study
- Study period:
- 04-May-2018
- 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
- Remarks:
- Reliable results, however no report was provided as output with the model. No QMRF and QPRF may be necessary as only profilers were applied and no QSAR result was generated.
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR Toolbox
2. MODEL (incl. version number)
OECD QSAR Toolbox v4.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1=CC=C(C=C1)C(=C2C=CC=C2)C3=CC=CC=C3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Skin sensitisation relevant profilers incorporated into the OECD QSAR Toolbox were applied. Further information about each profiler can be found in the help file of the OECD QSAR Toolbox v4.2 (see attached).
5. APPLICABILITY DOMAIN
Please refer to the help file of the OECD QSAR Toolbox v4.2 for further information (see attached).
6. ADEQUACY OF THE RESULT
Profiling results provided a list of structural alerts triggered for the query substance for the skin sensitisation endpoint. If no alerts are triggered, the substance is predicted as non-sensitiser. It is better to use the profiling results in combination with the results derived with other QSAR models to derive a consensus/battery result. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Skn Sensitisation relevant profilers integrated into the OECD QSAR Toolbox v4.2 were applied on the query substance. If no structural alerts were triggered for the qeury substance with any of the profilers, the substance is predicted as non-sensitiser to the skin.
List of profilers applied:
Protein binding potency GSH
Protein binding potency Cys (DPRA 13%)
Protein binding by OASIS
Protein binding by OECD
Protein binding potency Lys (DPRA 13%)
Keratinocyte gene expression
Protein binding alerts for skin sensitization by OASIS
Protein binding alerts for skin sensitization according to GHS
Respiratory sensitisation
Protein Binding Potency h-CLAT - GLP compliance:
- no
- Remarks:
- QSAR result
- Parameter:
- other: Non-sensitiser to the skin
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
- Interpretation of results:
- other: [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene is predicted as non-sensitiser to the skin based on the profiling results generated using OECD QSAR Toolbox v4.2
- Conclusions:
- As per the profiling results, the [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene will be predicted as non-sensitising to the skin.
- Executive summary:
None of the skin sensitisation profilers in the OECD QSAR Toolbox v4.2 triggered any structural alerts for skin sensitisation for [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene.
OECD QSAR Toolbox v4.2 provides the possibility to get a better understanding of the skin sensitisation potential of a substance via the Skin Sensitisation AOP approach integrated into its interface. However, since no protein binding alerts were triggered for the [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene, the AOP approach wasn’t investigated any further.
One metabolite was identified using the Skin metabolism simulator incorporated into the OECD QSAR Toolbox v4.2. No structural alerts were triggered for this metabolite (please refer to the attached in silico study report for further information).
As per the profiling results, the [cyclopenta-2,4 -dien-1 -ylidene(phenyl)methyl]benzene will be predicted as non-sensitising to the skin.
Referenceopen allclose all
Model |
Prediction for Skin Sensitisation |
SciQSAR |
Inconclusive (outside the applicability domain) |
Leadscope |
Non sensitiser (inside the applicability domain) |
CASE Ultra |
Skin Sensitiser (outside the applicability domain) |
As per the results from Danish QSAR Database, only LeadScope was able to provide a reliable prediction as the query substance falls within its applicability domain. Results generated using CASE Ultra and SciQSAR models were therefore not considered further in this report. As the substance falls outside the domain for 2 out of 3 QSAR models, the battery prediction using this tool was considered as inconclusive.
No structural alerts were triggered using iSafeRat Skin Sensitisation Pilot model. Therefore, [cyclopenta-2,4 -dien-1-ylidene(phenyl)methyl]benzene was predicted as non sensitising to the skin.
The query structure did not match any structural alerts for skin sensitisation with Nexus DEREK therefore it was predicted as Non-sensitiser in mammal. Please refer to the attached prediction for the reasoning summary for this endpoint result.
OECD QSAR Toolbox v4.2 Profilers for Skin Sensitisation (results for diphenylfulvene) |
|
Profilers |
|
General Mechanistic |
|
Protein binding potency GSH |
Not possible to classify according to these rules (GSH) |
Protein binding potency Cys (DPRA 13%) |
DPRA less than 9% (DPRA 13%) >> No protein binding alert |
Protein binding by OASIS |
No alert found |
Protein binding by OECD |
No alert found |
Protein binding potency Lys (DPRA 13%) |
DPRA less than 9% (DPRA 13%) >> No protein binding alert |
Endpoint Specific |
|
Keratinocyte gene expression |
Not possible to classify according to these rules |
Protein binding alerts for skin sensitization by OASIS |
No alert found |
Protein binding alerts for skin sensitization according to GHS |
No alert found |
Respiratory sensitisation |
No alert found |
Protein Binding Potency h-CLAT |
No alert found |
None of the skin sensitisation profilers in the OECD QSAR Toolbox v4.2 triggered any structural alerts for skin sensitisation. OECD QSAR Toolbox v4.2 also provides the possibility to get a better understanding of the skin sensitisation potential of a substance via the Skin Sensitisation AOP approach integrated into its interface. However, since no protein binding alerts were triggered for the query substance, the AOP approach wasn’t investigated any further.
The OECD QSAR Toolbox also includes a Skin metabolism simulator to identify potential metabolites for the query substance. Using this metabolism simulator, the following single metabolite was identified for diphenylfulvene. None of the skin sensitisation profilers in the OECD QSAR Toolbox v4.2 triggered any structural alerts for skin sensitisation also for this metabolite.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Justification for classification or non-classification
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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