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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Toxicological information

Skin irritation / corrosion

Currently viewing:

Administrative data

Endpoint:
skin irritation: in vivo
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 "Primary Irritation Index" 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 404 (Acute Dermal Irritation / Corrosion)
GLP compliance:
no

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
Details on test material:
-Name of test material : 4-fluorophenol
- Molecular formula : C6H5FO
- Substance type: Organic
- Physical state: Solid

Test animals

Species:
human

Test system

Type of coverage:
other: occlusive and semiocclusive
Preparation of test site:
not specified
Vehicle:
not specified
Controls:
not specified

Results and discussion

In vivo

Results
Irritation parameter:
primary dermal irritation index (PDII)
Basis:
mean
Reversibility:
no data
Remarks on result:
other: irritaing to human skin

Any other information on results incl. tables






The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
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=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as 1-3-Dicarbonyls OR Acetates OR Activated halo-benzenes OR MA: Direct Acting Schiff Base Formers OR MA: Direct Acylation Involving a Leaving group OR MA: Polarised Alkenes OR MA: SNAr OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: Schiff Base Formers OR Mechanistic Domain: SNAr OR Mono-carbonyls OR Polarised alkene - aldehydes by Protein binding by OECD

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.34

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.82

Applicant's summary and conclusion

Interpretation of results:
irritating
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
By primary dermal irritation index (PDII) from QSAR skin irritation of 4-fluorophenol estimated as 4-fluorophenol is irritating to the skin of human.
Executive summary:

By primary dermal irritation index (PDII) from QSAR skin irritation of 4-fluorophenol estimated as 4-fluorophenol is irritating to the skin of human.