4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

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 14901-07-6

Author:

Sustainability Support Services (Europe) AB

Year:

2012

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

Test material information

Constituent 1

Reference substance name:

4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

EC Number:

238-969-9

EC Name:

4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one

Cas Number:

14901-07-6

Molecular formula:

C13H20O

IUPAC Name:

4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one

Test material form:

other: oily liquid

Details on test material:

-Name of test material (as cited in study report): 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
- Substance type: Organic
- Physical state: liquid

Test animals / tissue source

Species:

rabbit

Strain:

not specified

Test system

Vehicle:

not specified

Controls:

not specified

Amount / concentration applied:

1-10 %

Duration of treatment / exposure:

1-3 days

Number of animals or in vitro replicates:

6 animals

Results and discussion

In vivo

Results

Irritation parameter:

other: MMAS(modified maximum average score (MMAS))

Basis:

mean

Score:

17.4

Reversibility:

not specified

Remarks on result:

other: not irritating to eye of rabbit

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: C1(C)(C)C(C=CC(C)=O)=C(C)CCC1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C1(C)(C)C(C=CC(C)=O)=C(C)CCC1
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= 2.6

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.68

Applicant's summary and conclusion

Interpretation of results:

not irritating

Remarks:

Migrated information 17.4 Criteria used for interpretation of results: EU

Conclusions:

By Modified maximum average score (MMAS) from QSAR the eye irritation score of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was estimated as 17.4. This score indicates that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is not irritating to the eye of rabbit.(as the threshold value for MMAS <25 is to be considered as not irritating).

Executive summary:

By Modified maximum average score (MMAS) from QSAR the eye irritation score of 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was estimated as 17.4. This score indicates that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is not irritating to the eye of rabbit.(as the threshold value for MMAS <25 is to be considered as not irritating).

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