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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 25013-16-5
Author:
Sustainability Support Services
Year:
2012
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

Constituent 1
Chemical structure
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

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).