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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
surface tension
Type of information:
(Q)SAR
Adequacy of study:
disregarded due to major methodological deficiencies
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, and documentation / justification is limited
Remarks:
A prediction cannot be made. No statistically valid models were selected by the hierarchical clustering algorithm for this compound.
Justification for type of information:
Documentation about the justification is provided in attachment (See Supporting information). The reliability assessment of the prediction is presented in the attached document as well (QPRF).

Data source

Reference
Reference Type:
other: QSAR model
Title:
T.E.S.T.
Year:
2020
Bibliographic source:
Surface tension at 25°C

Materials and methods

Test guideline
Qualifier:
equivalent or similar to guideline
Guideline:
other: ECHA guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals.

Test material

Constituent 1
Chemical structure
Reference substance name:
(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one
Cas Number:
2875066-35-4
Molecular formula:
C14H11F5O3
IUPAC Name:
(5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)furan-2-one
Specific details on test material used for the study:
CC1=C(C(=O)O[C@@]1(C)C(F)(F)F)C2=C(C(=C(C=C2)F)F)OC

Results and discussion

Any other information on results incl. tables

The prediction was deemed to be not reliable on the basis of the parameters listed above. The molecule does not fall into the applicability domain of the model.

Applicant's summary and conclusion

Conclusions:
The surface tension of the substance cannot be predicted since the no statistically valid models were selected by the hierarchical clustering algorithm for this compound.