Phenol, isopropylated

Flash point

Administrative data

Endpoint:

flash point

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:

- Hierarchical method: The property for a given query compound is estimated using the weighted average of the predictions from several different models. The different models are obtained by using Ward’s method to divide the training set into a series of structurally similar clusters. A genetic algorithm based technique is used to generate models for each cluster. The models are generated prior to runtime.
- FDA method: The prediction for each test chemical is made using a new model that is fit to the chemicals that are most similar to the test compound. Each model is generated at runtime.
- Single model method: Predictions are made using a multilinear regression model that is fit to the training set (using molecular descriptors as independent variables) using a genetic algorithm based approach. The regression model is generated prior to runtime.
- Group contribution method: Predictions are made using a multilinear regression model that is fit to the training set (using molecular fragment counts as independent variables). The regression model is generated prior to runtime.
- Nearest neighbor method: The predicted property is estimated by taking an average of the 3 chemicals in the training set that are most similar to the test chemical.
- Consensus method: The predicted property is estimated by taking an average of the predicted flash points from the above QSAR methods (provided the predictions are within the respective applicability domains).

The reported flash point values have been calculated using the consensus method.

GLP compliance:

no

Type of method:

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

Flash point

Flash point:

110.4 °C

Remarks on result:

other: Range: 59.13 to 129.38 °C

Any other information on results incl. tables

The substance is a UVCB therefore various structures were assessed (see Appendix I of QPRF attached below for details of the structure).

Applicant's summary and conclusion

Conclusions:

The flash point of the substance is considered to be in the range from 59.13 to 129.38 °C with a mean value of 110.4 °C based on a QSAR driven by T.E.S.T. (version 4.1).

Executive summary:

The flash point of the substance is considered to be in the range from 59.13 to 129.38 °C with a mean value of 110.4 °C based on a QSAR driven by US EPA T.E.S.T. (version 4.1).