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Toxicological information

Skin irritation / corrosion

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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:
OECD Guideline 404 (Acute Dermal Irritation / Corrosion)
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
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.