Registration Dossier

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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Description of key information

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
Endpoint:
skin sensitisation: in vivo (non-LLNA)
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:
OECD Guideline 406 (Skin Sensitisation)
GLP compliance:
no
Type of study:
Draize test
Species:
guinea pig
Strain:
not specified
Sex:
not specified
Route:
other: no data
Vehicle:
no data
Route:
other: no data
Vehicle:
no data
Positive control substance(s):
not specified
Group:
test chemical
Clinical observations:
sensitizing to skin
Remarks on result:
other: Group: test group. Clinical observations: sensitizing to skin.





The prediction was based on dataset comprised from the following descriptors: "Skin sensitisation"
Estimation method: Taking highest mode 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 >= 4.36

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.45

Interpretation of results:
other: sensitizaing but not high enough to qualify the chemical as a skin sensitizer
Remarks:
Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enpugh to classify the chemical as a skin sensitizer
Executive summary:

According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enpugh to classify the chemical as a skin sensitizer

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (sensitising)
Additional information:

According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enough to classify the chemical as a skin sensitizer. The other key study also indicates that on humans, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one gave negative skin sensitization results on humans. Since this was an experimental study, this chemical has been classified to be "not sensitizing" to humans.

Migrated from Short description of key information:

According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enough to classify the chemical as a skin sensitizer.

Justification for selection of skin sensitisation endpoint:

According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enough to classify the chemical as a skin sensitizer.

Justification for classification or non-classification

According to the quantitative structure activity relationship model prediction, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one was predicted as being sensitizing to guinea pig skin. However this is a qualitative prediction assumed to be on the conservative side and therefore has not been considred high enough to classify the chemical as a skin sensitizer.

The other key study also indicates that on humans, 4-(2,6,6-trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one gave negative skin sensitization results on humans. Since this was an experimental study, this chemical has been classified to be "not sensitizing" to humans.