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

Endpoint summary

Description of key information

4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted to be not irritating to eye but mildly irritating to skin of humans though not sufficiently high enough to be classified as a skin irritant.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:

skin 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

Qualifier:

according to guideline

Guideline:

other: other guideline:;OECD Guideline 404 (Acute dermal irritation / corrosion)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3

GLP compliance:

no

Species:

human

Type of coverage:

semiocclusive

Preparation of test site:

not specified

Vehicle:

not specified

Controls:

not specified

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

2.5

Reversibility:

no data

Remarks on result:

other: mild irritating to human skin

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
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 >= 4.29

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.43

Interpretation of results:

slightly irritating

Remarks:

Migrated information primary dermal irritation index (PDII) value 2.56 Criteria used for interpretation of results: EU

Conclusions:

The primary dermal irritation index (PDII) from QSAR predicted a skin irritation score for the chemical 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one estimated as being equal to 2.56. This score indicated that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is mild irritating to the skin of human. However, this value is considered to be on the lower side not sufficient to qualify the chemical as a skin irritant.

Executive summary:

The primary dermal irritation index (PDII) from QSAR predicted a skin irritation score for the chemical 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one estimated as being equal to 2.56. This score indicated that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is mild irritating to the skin of human. However, this value is considered to be on the lower side not sufficient to qualify the chemical as a skin irritant.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Reference

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

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

Species:

rabbit

Strain:

not specified

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

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

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

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).

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation

The primary dermal irritation index (PDII) from QSAR predicted a skin irritation score for the chemical 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one estimated as being equal to 2.56. This score indicated that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is mild irritating to the skin of human. However, this value is considered to be on the lower side not sufficient to qualify the chemical as a skin irritant. Also in certin cases, the slightly irritating effect was reversed justifying that the chemical should not be classified as a skin irritant

Eye irritation:-

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).

Justification for selection of skin irritation / corrosion endpoint:

The primary dermal irritation index (PDII) from QSAR predicted a skin irritation score for the chemical 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one estimated as being equal to 2.56. This score indicated that 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one is mild irritating to the skin of human. However, this value is considered to be on the lower side not sufficient to qualify the chemical as a skin irritant. Also in certin cases, the slightly irritating effect was reversed justifying that the chemical should not be classified as a skin irritant

Justification for selection of eye irritation endpoint:

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).

Effects on skin irritation/corrosion: slightly irritating

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