2,4-xylenol

Flash point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

flash point, other

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

QSAR prediction from a well-known and acknowledged tool. See below under ''attached justification section' for QPRF containing methodology and domain evaluation details.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

The flash point value for the test substance were estimated by consensus method of the T.E.S.T. (Toxicity Estimation Software Tool) version 5.1.1. The flash point were predicted for the main constituent and the impurity (present at >0.1%) using SMILES codes as the input parameter.

Specific details on test material used for the study:

Type of constituent Chemical name SMILES Conc. Range
Main constituent 2,4-xylenol Cc1ccc(O)c(C)c1 >=99 - <=100 %
Impurity 2,4,6-trimethylphenol Cc1cc(C)c(O)c(C)c1 >=0 - <1 %

Key result

Flash point:

88.88 °C

Remarks on result:

other: not flammable as the value exceeds 60˚C

Remarks:

predicted value for the main constituent

Key result

Flash point:

93.94 °C

Remarks on result:

other: not flammable as the value exceeds 60˚C

Remarks:

predicted value for the impurity

Table 1: Flash point predictions using the Consensus method

Constituents	Mean/adjusted conc	FP value (°C)
2,4-xylenol	99.50 %	88.88
2,4,6-trimethylphenol	0.50 %	93.94

Refer to the QPRF and the result details attachments.

Interpretation of results:

other: CLP criteria not met

Remarks:

(not flammable)

Conclusions:

Using the consensus method of the T.E.S.T. (Toxicity Estimation Software Tool) version 5.1.1., the flash point values for the main constituent and the impurity were predicted to be 88.88 and 93.94 °C, respectively.

Executive summary:

The flash point for the test substance was predicted using the consensus method of the T.E.S.T. (Toxicity Estimation Software Tool) version 5.1.1. The flash point values of the main constituent as well as the impurity (present above 0.1%) were predicted using SMILES codes as the input parameter. Using the consensus method the flash point for the main constituent and the impurity were predicted to be 88.88 and 93.94°C respectively (US EPA, 2021). This suggests a lack of flammability potential for both compounds. The predictions were assessed to be within the molecular and structural domains. Further, considering the similarity between the experimental values for the three nearest structural analogues identified via the nearest neighbour model as well as the MAE criteria suggest thatthe overall predictions are accurate with low uncertainty. Therefore, the flash point predictions forboth the main constituent and the impurity of thetest substance using the T.E.S.T. model can be considered to be reliable with high confidence.

Reference 2

Endpoint:

flash point, other

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Remarks:

data from Dean's handbook

Principles of method if other than guideline:

The flash point value of the test substance was reported in a handbook.

Type of method:

closed cup

Key result

Flash point:

> 112 °C

Interpretation of results:

other: CLP criteria not met

Conclusions:

The flash point of the test substance using closed cup method was reported to be >112 °C in the Dean's handbook

Executive summary:

The flash point of the test substance using closed cup method was reported to be >112 °C in the Dean's handbook (Gokel (Dean's handbook), 1987).

Description of key information

The flash point for the test substance was predicted using the consensus method of the T.E.S.T. (Toxicity Estimation Software Tool) version 5.1.1 (US EPA, 2021).

Key value for chemical safety assessment

Flash point at 101 325 Pa:

88.88 °C

Additional information

Using the consensus method of the T.E.S.T. (Toxicity Estimation Software Tool) version 5.1.1., the flash point values for the main constituent and the impurity were predicted to be 88.88 and 93.94 °C, respectively. Further, the flash point value of the test substance was also found to be reported in the handbook as 112 °C (Gokel (Dean's handbook), 1987), indicating non-flammability potential of the test substance.

Overall, considering that the predictions for the main constituent and the impurity are in the same range, the lower flash point value corresponding to the main constituent has been considered further for hazard/risk assessment.