Piperonyl acetate

Skin sensitisation

Administrative data

Endpoint:

skin sensitisation: in vitro

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD 429 test guideline)

Principles of method if other than guideline:

Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Skin Sensitisation potential of the test item Piperonyl acetate. These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 429: Skin Sensitisation.
The in silico study aims to predict the Skin Sensitisation potential of the test item using the following QSAR models:
* Danish QSAR Database
* Nexus DEREK v6.0.1
* OECD QSAR Toolbox v4.2
The final Skin Sensitisation potential was derived by applying a consensus method on the reliable results derived for individual models.

Test material

Test material information

Constituent 1

Reference substance name:

Piperonyl acetate

EC Number:

206-312-5

EC Name:

Piperonyl acetate

Cas Number:

326-61-4

Molecular formula:

C10H10O4

IUPAC Name:

(2H-1,3-benzodioxol-5-yl)methyl acetate

impurity 1

Reference substance name:

Piperonyl alcohol

EC Number:

207-808-4

EC Name:

Piperonyl alcohol

Cas Number:

495-76-1

Molecular formula:

C8H8O3

IUPAC Name:

1,3-benzodioxol-5-ylmethanol

Specific details on test material used for the study:

SMILES: O=C(OCc(ccc(OCO1)c12)c2)C

Results and discussion

In vitro / in chemico

Results

Key result

Parameter:

other: QSAR prediction

Remarks on result:

positive indication of skin sensitisation

Remarks:

Predicted as a weak sensitiser to the skin

Any other information on results incl. tables

* Results with Danish QSAR Database

 

Model	Prediction for Skin Sensitisation
SciQSAR	Non-Sensitiser to the skin (inside the applicability domain)
Leadscope	Non-Sensitiser to the skin (inside the applicability domain)
CASE Ultra	Non-Sensitiser to the skin (inside the applicability domain)

 * Results with OECD QSAR Toolbox v4.2

OECD QSAR Toolbox v4.2 Profilers for Skin Sensitisation
General Mechanistic
Protein binding potency GSH	Not possible to classify according to these rules
Protein binding potency Cys (DPRA 13%)	No alert found
Protein binding by OASIS	SN2 reaction at a sp3 carbon atom. Activated alkyl esters and thioesters.
Protein binding by OECD	SN2 reaction at a sp3 carbon atom. Allyl acetates and related chemicals.
Protein binding potency Lys (DPRA 13%)	No alert found
Endpoint Specific
Protein Binding Potency h-CLAT	No alert found
Protein binding alerts for skin sensitization by OASIS	SN2 reaction at a sp3 carbon atom. Activated alkyl esters and thioesters.
Protein binding alerts for skin sensitization according to GHS	Skin Sensitiser category 1B

As per the profiling results, the query substance will be classified as skin sensitiser.

* Results with Nexus DEREK

 No structural alerts for skin sensitization were triggered. Therefore, the query substance was predicted as non-sensitiser to the skin.

Applicant's summary and conclusion

Interpretation of results:

Category 1B (indication of skin sensitising potential) based on GHS criteria

Conclusions:

According to multiple QSAR models applied, the test item is predicted as a weak sensitiser to the skin.