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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Surface tension

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Reference
Endpoint:
surface tension
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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
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 surface tension 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 surface tension were predicted for the main constituent and the impurity (present at >0.1%) using SMILES codes as the input parameter.
Type of method:
other: Consensus metho
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
Surface tension:
35.87 mN/m
Temp.:
25 °C
Remarks on result:
other: predicted value for the main constituent
Remarks:
surface active
Key result
Surface tension:
35.21 mN/m
Temp.:
25 °C
Remarks on result:
other: predicted value for the impurity
Remarks:
surface active
Conclusions:
Using the consensus method the surface tension of the main constituent and the impurity were predicted to be 35.87 and 35.21 mN/m at 25°C respectively.
Executive summary:

The surface tension 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 surface tension 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 surface tension of the main constituent and the impurity were predicted to be 35.87 and 35.21 mN/m at 25°C respectively (US EPA, 2021). This suggests surface activity for the test substance. The predictions were assessed to be not fully within the molecular and structural domains. However, 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 moderate uncertainty. Therefore, the surface tension predictions for both the main constituent and the impurity of thetest substance using the T.E.S.T. model can be considered to be reliable with moderate confidence.

Description of key information

The surface tension 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

Additional information

35.87 mN/m at 25°C

Using the consensus method the surface tension of the main constituent and the impurity were predicted to be 35.87 and 35.21 mN/m at 25°C respectively, suggesting surface activity for the test substance. Further, considering that the predictions for the main constituent and the impurity are in the same range, the value corresponding to the main constituent has been considered further for hazard/risk assessment.