(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}-3-(1H-tetrazol-1-yl)propan-2-ol

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation, other

Remarks:

(Q)SAR performed with OECD QSAR Toolbox, standardized workflow for Skin sensitization

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2020-03-29

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

Justification for type of information:

1. SOFTWARE
OECD QSAR Toolbox v4.4.1

2. MODEL (incl. version number)
Read-across analysis, Standardized workflow for Skin sensitization

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(cn1)-c1ccc(OCC(F)(F)F)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: skin sensitization activity

5. APPLICABILITY DOMAIN
Category boundaries (applicability domain):
- Active descriptor(s) range: log Kow: from 0.11 to 2.39, target chemical is out of domain
- Response range: EC3 S M W N Skin sensitisation: from Negative to Positive

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]:
As the target substance is outside the applicability domaim the prediction can not be used for classification and labeling.

Data source

Reference

Reference Type:

other: QSAR prediction

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Test material

Test material information

Constituent 1

Reference substance name:

2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-1,2,3,4-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol

EC Number:

841-499-2

Cas Number:

1340593-59-0

Molecular formula:

C23H16F7N5O2

IUPAC Name:

2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-1,2,3,4-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol

Specific details on test material used for the study:

- other information: Smiles code O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(cn1)-c1ccc(OCC(F)(F)F)cc1

Results and discussion

Any other information on results incl. tables

Prediction summary:

- Predicted endpoint: EC3, S M W N; No effect specified; No species specified; No duration specified; No guideline specified

- Predicted value: Negative

- Unit/scale: Skin sensitisation II (ECETOC)

- Data gap filling method: Read-across analysis, Standardized workflow for Skin sensitization

Applicant's summary and conclusion

Interpretation of results:

study cannot be used for classification

Conclusions:

The test item is predicted to be a non-sensitiser in the OECD QSAR Toolbox v4.4.1, but not falling into its applicability domain. Based on these results, no clear prediction can be derived from the QSAR modelling.

Executive summary:

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]propan-2-ol is predicted to be a non-sensitizer in the OECD QSAR Toolbox v4.4.1, but not falling into its applicability domain. Based on these results, no clear prediction can be derived from the QSAR modelling. Therefore, the prediction can not be used for classification.