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EC number: 204-442-7 | CAS number: 121-00-6
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 25013-16-5
- Author:
- Sustainability Support Services
- Year:
- 2 012
- Bibliographic source:
- QSAR toolbox Version 2.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other:
- Principles of method if other than guideline:
- Data is from QSAR toolbox Version 2.3
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 2-tert-butyl-4-methoxyphenol
- EC Number:
- 204-442-7
- EC Name:
- 2-tert-butyl-4-methoxyphenol
- Cas Number:
- 121-00-6
- Molecular formula:
- C11H16O2
- IUPAC Name:
- 2-tert-butyl-4-methoxyphenol
- Details on test material:
- - Name of test material (as cited in study report): tert-butyl-4-methoxyphenol
- Substance type: Organic
- Physical state: Solid
- SMILES:C(C)(C)(C)c1c(O)ccc(OC)c1
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:
- 0.94
- Reversibility:
- not specified
- Remarks on result:
- other: non irritating
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 "d" )
)
Domain
logical expression index: "a"
Similarity
boundary:Target:
C(C)(C)(C)c1c(O)ccc(OC)c1
Threshold=50%,
Dice(Atom pairs)
Domain
logical expression index: "b"
Similarity
boundary:Target:
C(C)(C)(C)c1c(O)ccc(OC)c1
Threshold=80%,
Dice(Atom pairs)
Domain
logical expression index: "c"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 2.56
Domain
logical expression index: "d"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.22
Applicant's summary and conclusion
- Interpretation of results:
- not irritating
- Remarks:
- Migrated information 0.94 Criteria used for interpretation of results: EU
- Conclusions:
- By Modified maximum average score (MMAS) from prediction done using QSAR toolbox for eye irritation score of tert-butyl-4-methoxyphenol estimated as 0.94. This score indicates that tert-butyl-4-methoxyphenol is not irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating).
- Executive summary:
By Modified maximum average score (MMAS) from prediction done using QSAR toolbox for eye irritation score of tert-butyl-4-methoxyphenol estimated as 0.94. This score indicates that tert-butyl-4-methoxyphenol is not irritating to the eye of rabbit.(as the criteria MMAS <25 is not irritating).
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