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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
skin sensitisation: in vivo (non-LLNA)
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: Predicted data
Title:
R: QSAR Toolbox 2.3.0.1132 prediction for "Skin Sensitisation" read across evaluation for 371-41-5
Author:
Sustainability Support Services (Europe) AB
Year:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 406 (Skin Sensitisation)
GLP compliance:
no
Type of study:
guinea pig maximisation test

Test material

Constituent 1
Chemical structure
Reference substance name:
4-fluorophenol
EC Number:
206-736-0
EC Name:
4-fluorophenol
Cas Number:
371-41-5
Molecular formula:
C6H5FO
IUPAC Name:
4-fluorophenol
Test material form:
solid: crystalline
Details on test material:
-Name of test material : 4-fluorophenol
- Molecular formula : C6H5FO
- Substance type: Organic
- Physical state: Solid

In vivo test system

Test animals

Species:
guinea pig
Strain:
not specified
Sex:
not specified

Study design: in vivo (non-LLNA)

Induction
Route:
other: no data
Vehicle:
no data
Challenge
Route:
other: no data
Vehicle:
no data
Positive control substance(s):
not specified

Results and discussion

In vivo (non-LLNA)

Results
Group:
test chemical
Clinical observations:
non sensitizing to guinea pig skin
Remarks on result:
other: Group: test group. Clinical observations: non sensitizing to guinea pig skin.

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((("a" and "b" ) and ("c" and ( not "d") ) ) and ("e" and "f" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(F)ccc(O)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: c1(F)ccc(O)cc1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Benzoquinones (MA) OR Extremely reactive (GSH) OR Moderately reactive (GSH) OR Substituted 1-Alken-3-ones (MA) by Protein Binding Potency

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.12

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.06

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, 4-fluorophenol was predicted as not being sensitizing to guinea pig skin.
Executive summary:

According to the quantitative structure activity relationship model prediction, 4-fluorophenol was predicted as not being sensitizing to guinea pig skin.