Registration Dossier
Registration Dossier
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EC number: 206-736-0 | CAS number: 371-41-5
Eye irritation
Administrative data
- Endpoint:
- eye 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 MMAS read across evaluation for 371-41-5
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 012
- Bibliographic source:
- QSAR Toolbox version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 2.3
- GLP compliance:
- no
Test material
- 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
Constituent 1
Test animals / tissue source
- Species:
- rabbit
- Strain:
- not specified
Test system
- Vehicle:
- not specified
- Controls:
- not specified
Results and discussion
In vivo
Results
- Irritation parameter:
- other: MMAS(modified maximum average score (MMAS))
- Basis:
- mean
- Score:
- 42.2
- Reversibility:
- not specified
- Remarks on result:
- other: Irritating to eye
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Taking average 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 Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "e"
Parametric boundary:The target chemical should have a value of log Kow which is >= 1.28
Domain logical expression index: "f"
Parametric boundary:The target chemical should have a value of log Kow which is <= 2.21
Applicant's summary and conclusion
- Interpretation of results:
- irritating
- Remarks:
- Migrated information 42.2 Criteria used for interpretation of results: EU
- Conclusions:
- The modified maximum average score (MMAS) from QSAR eye irritation score of 4-fluorophenol is estimated as 42.2. This score indicates that 4-fluorophenol was found to be irritating to the eye of rabbit.(as the criteria MMAS 25 - <59 is irritating).
- Executive summary:
The modified maximum average score (MMAS) from QSAR eye irritation score of 4-fluorophenol is estimated as 42.2. This score indicates that 4-fluorophenol was found to be irritating to the eye of rabbit.(as the criteria MMAS 25 - <59 is irritating).
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