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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
Skin Irritation/corrosion:
According to the results from SciQSAR (Danish QSAR Database) and those derived using iSafeRabbit model v1.1, the query substance was reliably predicted as non-irritant to the skin.
This result is further supported by the results from Nexus DEREK v6.0.1, which did not trigger any alerts for skin irritation.
The OECD QSAR Toolbox v4.2 generated a skin irritation alert for Phenols, however looking at the structure it appears that the query substance is not a phenol. Therefore, this result was not considered as a reliable structural alert.
The final consensus result predicted assigned based on the above-discussed results:
[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene is predicted as non-irritant to the skin.
Eye Irritation/corrosion:
According to the results with iSafeRabbit model v1.1, the query substance was reliably predicted as non-irritant to the eye.
This result is further supported by the results from Nexus DEREK v6.0.1 and OECD QSAR Toolbox v4.2, which did not trigger any alerts for eye irritation/corrosion.
The final consensus result predicted assigned based on the above-discussed results:
[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene is predicted as non-irritant to the eye.
Key value for chemical safety assessment
Skin irritation / corrosion
Link to relevant study records
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- QSAR prediction
- Type of information:
- (Q)SAR
- Remarks:
- QSAR prediction was generated using Danish QSAR Database
- Adequacy of study:
- supporting 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:
- QMRF and prediction reports are available. No QPRF was provided as model output.
- Justification for type of information:
- 1. SOFTWARE
Danish QSAR Database
2. MODEL (incl. version number)
Models incorporated into Danish QSAR Database were applied:
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 irritation 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
- Irritation parameter:
- other: Non-irritating to the skin
- Remarks on result:
- other: QSAR prediction
- Interpretation of results:
- other: Non-irritating to the skin
- Conclusions:
- Only the result based on SciQSAR is reliable as it is inside the applicability domain. Based on this model, [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene will be not be classified as irritant to the skin.
- Executive summary:
The query substance was provided as input to the Danish QSAR Database to predict its skin irritation potential. Only the result based on SciQSAR is reliable as it is inside the applicability domain. Based on this model, [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene will be not be classified as irritant to the skin. The results from LeadScope and Case Ultra were not considered as the
[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene falls outside their applicability domains.
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- QSAR result
- Type of information:
- (Q)SAR
- Remarks:
- QSAR prediction using KREATiS iSafeRabbit model v1.1 for skin irritation/corrosion
- 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:
- Model result is reliable and recommended OECD principles for QSAR validation have been justified in the prediction report. However no QMRF or QPRF reports are currently available as model output.
- Justification for type of information:
- 1. SOFTWARE
iSafeRabbit models for skin and eye irritation by KREATiS
2. MODEL (incl. version number)
iSafeRabbit Skin Irritation model v1.1
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 prediction report for further information about the how the model fulfills the recommended OECD principles for QSAR validation.
5. APPLICABILITY DOMAIN
Please refer to the section 2.4 of the attached prediction report for further information.
6. ADEQUACY OF THE RESULT
Based on the model input (physicochemical properties), the model will predict the substance as non-irritant, irritant or corrosive provided all the functional groups in the query substance can be reliably predicted by the model. Please refer to the attached prediction report for further information. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The model determines whether the applied dose of a chemical substance causes cytotoxicity, thereby responsible for erythema and/or oedema. The dose applied and the physico-chemical properties of the test substance are the input of a series of algorihtms 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 water solubility for liquids and of subcooled water solubility of the substances for solids (Log WS/SCLS). The plot is subdivided into corrosive, irritant and non-irritant zones. The substance will fall into one of these zones, thereby allowing a classification.
- Irritation parameter:
- other: Non irritating to the skin
- Remarks on result:
- other: QSAR prediction
- Remarks:
- Prediction is expected to be reliable as the substance falls wtihin the applicability domain of the model.
- Interpretation of results:
- other: Non-irritating to the skin
- Conclusions:
- [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene was predicted non-irritant to skin with iSafeRabbit Skin Irritation/Corrosion model according to Regulation (EC) No. 1272/2008 (CLP) and to GHS.
- Executive summary:
[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene was provided as input to the iSafeRabbit Skin Irritation model v1.1. Based on the predicted results, the query substance is expected to be non-irritant to the skin according to Regulation (EC) No. 1272/2008 (CLP) and to GHS.
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- QSAR result based on structural alert system applied using Nexus DEREK v6.0.1
- Type of information:
- (Q)SAR
- Remarks:
- Structural alert system incorporated into Nexus DEREK v6.0.1 for skin irritation endpoint
- Adequacy of study:
- supporting 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:
- No QMRF or QPRF reports are provided as model output. Only prediction report was available.
- 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
No QMRF is available.
5. APPLICABILITY DOMAIN
No QMRF is available. The applicability domain is 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 prediction can be considered as non-irritating to the skin. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- DEREK predicts the skin irritation potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.
- GLP compliance:
- no
- Remarks:
- QSAR result
- Irritation parameter:
- other: Non-irritating to the skin
- Remarks on result:
- other: QSAR prediction
- Interpretation of results:
- other: Non-irritating to the skin
- Conclusions:
- Nexus DEREK v6.0.1 predicts the query substance as non irritant to the skin.
- Executive summary:
[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene did not match any structural alerts for skin irritation using Nexus DEREK v6.0.1. [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene was therefore considered as non irritant to the skin.
- Endpoint:
- skin irritation / corrosion, other
- Remarks:
- Skin Irritation relevant profilers were applied using OECD QSAR Toolbox v4.2
- Type of information:
- (Q)SAR
- Remarks:
- Profiling results generated using OECD QSAR Toolbox v4.2
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- 03-May-2018
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- other: The structural alert generated for the query substance is not reliable.
- 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 irritaiton 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 provide a list of structural alerts triggered for the query substance for the skin irritation endpoint. If no alerts are triggered, the substance is expeted to be non-irritant to the skin. It is recommended to further justify the profiling results with predictions from other tools (QSAR models, read-across results) to assess the reliability in results. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substane based on the following skin irritation relevant profilers incorporated into its interface:
List of Profilers applied:
Skin irritation/corrosion Exclusion rules by BfR
Skin irritation/corrosion Inclusion rules by BfR - GLP compliance:
- no
- Remarks:
- QSAR result
- Irritation parameter:
- other: Non-irritating to the skin
- Remarks on result:
- other: QSAR prediction
- Interpretation of results:
- other: Structural alert for Phenols
- Remarks:
- Query substance is not a phenol. Therefore, this result was not considered as a reliable structural alert.
- Conclusions:
- OECD QSAR Toolbox v4.2 generated a skin irritation alert for Phenols for the query substance, however looking at the structure it appears that the query substance is not a phenol. Therefore, this result was not considered as a reliable structural alert.
- Executive summary:
OECD QSAR Toolbox v4.2 generated a skin irritation alert for Phenols, however looking at the structure it appears that [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene is not a phenol. Therefore, this result was not considered as a reliable structural alert.
Referenceopen allclose all
Results generated using Danish QSAR Database:
Model |
Prediction for Skin Sensitisation |
SciQSAR |
Non-irritant to the skin (inside the applicability domain) |
Leadscope |
Non-Irritant to the skin (outside the applicability domain) |
CASE Ultra |
Inconclusive (outside the applicability domain) |
Only the prediction from SciQSAR was used for final conclusion as for the other two models, the query substance falls outside their applicability domains.
Please refer to the section 3 of the attached prediction report for further information.
The query structure did not match any structural alerts for skin irritation in DEREK.
Endpoint Specific profilers in OECD QSAR Toolbox |
|
Skin irritation/corrosion Exclusion rules by BfR |
Group C Melting Point > 55 C; Group C Vapour Pressure < 0.0001 Pa; |
Skin irritation/corrosion Inclusion rules by BfR |
Phenols |
As per the profiling results, the query substance was associated with a structural alert for Phenols.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Eye irritation
Link to relevant study records
- Endpoint:
- eye irritation, other
- Remarks:
- QSAR result
- Type of information:
- (Q)SAR
- 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:
- Model result is reliable and recommended OECD principles for QSAR validation have been justified in the prediction report. However no QMRF or QPRF reports are currently available as model output.
- Justification for type of information:
- 1. SOFTWARE
iSafeRabbit models for skin and eye irritation by KREATiS
2. MODEL (incl. version number)
iSafeRabbit Skin Irritation model v1.1
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 prediction report for further information about the how the model fulfills the recommended OECD principles for QSAR validation.
5. APPLICABILITY DOMAIN
Please refer to the section 2.4 of the attached prediction report for further information.
6. ADEQUACY OF THE RESULT
Based on the model input (physicochemical properties), the model will predict the substance as non-irritant, irritant or corrosive provided all the functional groups in the query substance can be reliably predicted by the model. Please refer to the attached prediction report for further information. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The model determines whether the instilled dose of a chemical substance causes cytotoxicity, thereby responsible for corneal opacity and/or conjunctival redness. The dose applied and the physico-chemical properties of the test substance are the input of a series of algorihtms to determine: the substance concentration in the eye tissue and to establish if this concentration reaches a cytotoxic concentration. This concentration is plotted against the subcooled water solubility of the substance. The plot is subdivided into corrosive, irritant and non-irritant zones. The substance will fall into one of these zones, thereby allowing a classification.
- GLP compliance:
- no
- Remarks:
- QSAR result
- Irritation parameter:
- other: non-irritating to the eye
- Remarks on result:
- other: QSAR prediction
- Interpretation of results:
- other: non-irritating to the eye
- Conclusions:
- [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene was predicted as non-irritant to eyes with iSafeRabbit Skin Irritation/Corrosion model according to Regulation (EC) No. 1272/2008 (CLP) and to GHS.
- Executive summary:
[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene was provided as input to the iSafeRabbit Eye Irritation model v1.1. Based on the predicted results, the query substance is expected to be non-irritating to eyes according to Regulation (EC) No. 1272/2008 (CLP) and to GHS.
- Endpoint:
- eye irritation, other
- Remarks:
- QSAR result
- Type of information:
- (Q)SAR
- Remarks:
- Structural alert system incorporated into the Nexus DEREK v6.0.1
- Adequacy of study:
- supporting 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:
- Results are reliable however no QMRF or QPRF reports were 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 for 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 for this model for further information about how the model's applicability domain.
6. ADEQUACY OF THE RESULT
If no structural alerts are triggered and if no misclassified features were identified in the chemical structure, the prediction can be considered as non-irritating to the eye. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- DEREK predicts the eye irritation potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.
- GLP compliance:
- no
- Irritation parameter:
- other: Non-irritating to the eye
- Remarks on result:
- other: QSAR prediction
- Interpretation of results:
- other: Non-irritating to the eye
- Remarks:
- No structural alerts were triggered for eye irritation using Nexus DEREK v6.0.1
- Conclusions:
- Nexus DEREK v6.0.1 predicts the [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene as non-irritant to the eye.
- Executive summary:
[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene did not match any structural alerts for eye irritation using Nexus DEREK v6.0.1. It was considered as non irritant to the eye.
- Endpoint:
- eye irritation, other
- Remarks:
- Profiling results based on structural alerts applied using OECD QSAR Toolbox v4.2
- Type of information:
- (Q)SAR
- Remarks:
- Eye irritation relevant profilers were applied using OECD QSAR Toolbox v4.2
- Adequacy of study:
- supporting 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
- 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
Eye irritation 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 OECD QSAR Toolbox v4.2 for further information (see attached).
6. ADEQUACY OF THE RESULT
Profiling results provide a list of structural alerts triggered for the query substance for the eye irritation endpoint. If no alerts are triggered, the substance is predicted as non-irritant to the eye. It is recommended to further justify the profiling results with predictions from other tools (QSAR models, read-across results) to assess the reliability in results. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following
eye irritation relevant profilers incorporated into its interface:
List of Profilers
Eye irritation/corrosion Exclusion rules by BfR
Eye irritation/corrosion Inclusion rules by BfR - GLP compliance:
- no
- Remarks:
- QSAR result
- Irritation parameter:
- other: non-irritating to the eye
- Remarks:
- No structural alerts were triggered for the eye irritation
- Remarks on result:
- other: QSAR prediction
- Interpretation of results:
- other: Non-irritating to the eye
- Remarks:
- No structural alerts for eye irritation were triggered with OECD QSAR Toolbox v4.2
- Conclusions:
- As per the profiling results, [cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene will not be classified as an eye irritant with OECD QSAR Toolbox v4.2
- Executive summary:
As per the profiling results, [cyclopenta-2,4 -dien-1 -ylidene(phenyl)methyl]benzene will not be classified as an eye irritant with OECD QSAR Toolbox v4.2
Referenceopen allclose all
Please refer to the section 3 of the attached prediction report for further information.
The query structure did not match any structural alerts for eye irritation with Nexus DEREK.
Endpoint Specific profilers in OECD QSAR Toolbox |
|
Eye irritation/corrosion Inclusion rules by BfR |
Inclusion rules not met |
Eye irritation/corrosion Exclusion rules by BfR |
Group C Melting Point > 55 C; Undefined |
As per the profiling results, the query substance will not be classified as eye irritant.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not irritating)
Additional information
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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