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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Referenceopen allclose all

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

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.

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.

Please refer to the section 3 of the attached prediction report for further information.

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

The query structure did not match any structural alerts for skin irritation in DEREK. 

 

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

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;
Undefined

Skin irritation/corrosion Inclusion rules by BfR

Phenols

As per the profiling results, the query substance was associated with a structural alert for Phenols.  

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.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Referenceopen allclose all

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

Please refer to the section 3 of the attached prediction report for further information.

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

The query structure did not match any structural alerts for eye irritation with Nexus DEREK. 

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

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.

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

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not irritating)

Additional information

Justification for classification or non-classification