Registration Dossier

Administrative data

Endpoint:
skin sensitisation, other
Remarks:
OECD Toolbox
Type of information:
(Q)SAR
Adequacy of study:
other information
Study period:
2019
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

2. MODEL (incl. version number)
Toolbox Version 4.3.1 (released February 2019)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles code:
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
CAS-Number:
335-99-9 (mono constituent)
Chemical name:
1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7-dodecaflluoro-
Molecular formula:
C7H4F12O

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

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2019
Report Date:
2019

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: QSAR Toolbox version 4.3.1
- Model(s) used: QSAR Toolbox

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Any other information on results incl. tables

Skin sensitization profilers in the Toolbox (version 4.3.1)

 Profiler  result  within applicability domain
 Protein binding by OASIS  no alert found  yes
 protein binding by OECD  no alert found  yes
 protein binding potency GHS  not possible to classify according to these rules (GHS)  no

 protein binding potency Cys (DPRA 13 %)

protein binding potency Lys (DPRA 13 %)

 DPRA less than 9 % (DPRA 13 %)

DPRA less than 9 % (DPRA 13 %)

 yes

yes

 Keratinocyte gene expression  not possible  to classify according to these rules  no
 protein binding alerts for skin sensitization according to GHS  no alert found  yes
 protein binding potency h-CLAT  no alert found  yes

Skin permeability (beta): moderate skin permeability

Applicant's summary and conclusion

Executive summary:

The structure activity relationship of the substance was investigated by using the OECD Toolbox 4.3.1 (released 2019). No protein binding alerts for skin sensitization were identified in silico by the OECD QSAR Toolbox. A moderate skin permeability is predicted in the Toolbox (Schlecker, 2019).