6,6'-diphenylfulvene

Skin irritation / corrosion

Administrative data

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.

Data source

Reference

Title:

iSafeRat® HA-QSAR based on a holistic approach for predicting physicochemical and ecotoxicological endpoints

Author:

Thomas, P.

Year:

2015

Bibliographic source:

iSafeRat® HA-QSAR toolbox v2.2

Report date:

2015

Materials and methods

Test guideline

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.

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

Results

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.

Any other information on results incl. tables

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

Applicant's summary and conclusion

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.