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Description of key information

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
Endpoint:
skin sensitisation
Remarks:
in vivo
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 2.3.
GLP compliance:
no
Type of study:
not specified
Species:
other: no data
Strain:
not specified
Sex:
not specified
Route:
other: no data
Vehicle:
no data
Route:
other: no data
Vehicle:
no data
Reading:
1st reading
Group:
test group
Clinical observations:
no effect
Remarks on result:
other: Reading: 1st reading. Group: test group. Clinical observations: no effect.





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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.347

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.794

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
According to the quantitative structure activity relationship model prediction, the substance allyl acetoacetate was found to be non sensitizing to skin.
Executive summary:

According to the quantitative structure activity relationship model prediction, the substance allyl acetoacetate was found to be non sensitizing to skin.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed (not sensitising)
Additional information:

Using the weight of evidence approach, the K2 level estimation study data has been considered as the key study for sensitization effect and according to the quantitative structure activity relationship model prediction, the substance allyl acetoacetate was found to be non sensitizing to skin. The DEPA database also concurs the chemicals as being non-sensitizing.

Migrated from Short description of key information:

Using the weight of evidence approach, the K2 level estimation study data has been considered as the key study for sensitization effect and according to the quantitative structure activity relationship model prediction, the substance allyl acetoacetate was found to be non sensitizing to skin. The DEPA database also concurs the chemicals as being non-sensitizing.

Justification for selection of skin sensitisation endpoint:

Using the weight of evidence approach, the K2 level estimation study data has been considered as the key study for sensitization effect and according to the quantitative structure activity relationship model prediction, the substance allyl acetoacetate was found to be non sensitizing to skin. The DEPA database also concurs the chemicals as being non-sensitizing.

Justification for classification or non-classification

Using the weight of evidence approach, the K2 level estimation study data has been considered as the key study for sensitization effect and according to the quantitative structure activity relationship model prediction, the substance allyl acetoacetate was found to be non sensitizing to skin. The DEPA database also concurs the chemicals as being non-sensitizing.

Thus, allyl acetoacetate is considered as non-sensitizing for the purpose of classification.