Allyl acetoacetate

Endpoint summary

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

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 chemical

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.