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Toxicological information

Eye irritation

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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:
2012
Bibliographic source:
QSAR Toolbox version 2.3

Materials and methods

Test guideline
Qualifier:
according to
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
Name:
Unnamed
Type:
Constituent
Test material form:
solid: crystalline
Details on test material:
-Name of test material : 4-fluorophenol
- Molecular formula : C6H5FO
- Substance type: Organic
- Physical state: Solid

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).