Phenol, isopropylated

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation

Remarks:

other: QSAR

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

19 May 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The quoted value is an estimate based on an internationally recognised modelling programme.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: QSAR

Title:

Unnamed

Year:

2015

Report date:

2015

Materials and methods

Principles of method if other than guideline:

The CAESAR model for skin sensitization was developed using Adaptive Fuzzy Partition (AFP) – AFP was used to develop classification models implementing a fuzzy partition algorithm. It models relations between molecular descriptors and chemical activities by dynamically dividing the descriptor space into a set of fuzzy partitioned subspaces. The aim of this algorithm is to select the descriptor and the cut position that allow to get the maximal difference between the two fuzzy rule scores generated by the new subspaces. The score is determined by the weighted average of the chemical activity values in an active subspace A and in its neighbouring subspaces.

GLP compliance:

no

Type of study:

other: QSAR

Test material

Test material information

Constituent 1

Reference substance name:

Phenol, isopropylated

EC Number:

291-826-2

EC Name:

Phenol, isopropylated

Cas Number:

90480-88-9

Molecular formula:

Not appropriate to the UVCB substance

IUPAC Name:

2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol

Details on test material:

Name: Isopropylated phenol

Results and discussion

Any other information on results incl. tables

Result: skin sensitiser. All structures (see Appendix I of the QPRF attached below for details) are predicted to be skin sensitisers.

Model assessment: Prediction is Sensitizer, but the result shows some critical aspects, which require to be checked:

- similar molecules found in the training set have experimental values that disagree with the predicted value.

- accuracy of prediction for similar molecules found in the training set is not adequate.

- some atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments.

Applicant's summary and conclusion

Interpretation of results:

sensitising

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

All structures are predicted to be skin sensitisers. Therefore, in accordance with the CLP Regulation, the substance is classified as Skin Sensitiser 1.

Executive summary:

The substance is a UVCB therefore various structures were assessed.

All structures are predicted to be skin sensitisers.

Therefore, in accordance with the CLP Regulation, the substance is classified as Skin Sensitiser 1.