6,6'-diphenylfulvene

Skin sensitisation

Administrative data

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.

Data source

Reference

Reference Type:

publication

Title:

In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic.

Author:

Marchant CA, Briggs KA & Long A

Year:

2003

Bibliographic source:

Toxicology Mechanisms and Methods 18, 177–187

Materials and methods

Test guideline

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

Test material

Test material information

Constituent 1

Reference substance name:

[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene

Cas Number:

2175-90-8

IUPAC Name:

[cyclopenta-2,4-dien-1-ylidene(phenyl)methyl]benzene

Results and discussion

In vivo (LLNA)

Results

Parameter:

other: Non-sensitising in mammal

Remarks on result:

no indication of skin sensitisation based on QSAR/QSPR prediction

Any other information on results incl. tables

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.

Applicant's summary and conclusion

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.