5-diethoxymethyl-1,3-benzodioxole

Skin irritation / corrosion

Administrative data

Endpoint:

skin irritation: in vitro / ex vivo

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: REACU Guidance on QSARs R.6 (QSPR adapted specifically from OECD 404 test guideline)

Principles of method if other than guideline:

Following QSAR models were applied to predict the Skin Irritation potential for the test item:
* Danish QSAR Database
The skin irritation potential of the query substance was predicted using a battery of the following three different models incorporated into the tool:
a) SciQSAR
b) Case Ultra
c) LeadScope

* Nexus DEREK
DEREK predicts the skin irritation potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.

* OECD QSAR Toolbox v4.2
The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following skin irritation relevant profilers incorporated into its interface:
- Skin irritation/corrosion Exclusion rules by BfR
- Skin irritation/corrosion Inclusion rules by BfR
- Eye irritation/corrosion Exclusion rules by BfR
- Eye irritation/corrosion Inclusion rules by BfR

Test material

Test material information

Constituent 1

Reference substance name:

5-diethoxymethyl-1,3-benzodioxole

EC Number:

254-956-0

EC Name:

5-diethoxymethyl-1,3-benzodioxole

Cas Number:

40527-42-2

Molecular formula:

C12H16O4

IUPAC Name:

5-(diethoxymethyl)-2H-1,3-benzodioxole

impurity 1

Reference substance name:

Piperonal

EC Number:

204-409-7

EC Name:

Piperonal

Cas Number:

120-57-0

Molecular formula:

C8H6O3

IUPAC Name:

1,3-benzodioxole-5-carbaldehyde

Specific details on test material used for the study:

SMILES: O(c(c(O1)cc(c2)C(OCC)OCC)c2)C1

Results and discussion

In vitro

Results

Irritation / corrosion parameter:

other:

Remarks:

QSAR prediction

Remarks on result:

no indication of irritation

Remarks:

QSAR predicted value

Any other information on results incl. tables

* Results with Danish QSAR Database

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

* Results with OECD QSAR Toolbox v4.2

Endpoint Specific profilers in OECD QSAR Toolbox
Eye irritation/corrosion Inclusion rules by BfR	Inclusion rules not met
Skin irritation/corrosion Exclusion rules by BfR	Group C Melting Point > 55 C; Undefined
Skin irritation/corrosion Inclusion rules by BfR	Inclusion rules not met
Eye irritation/corrosion Exclusion rules by BfR	Group C Melting Point > 55 C; Undefined

 

As per the profiling results, the query substance will not be classified as skin irritant.

 

 

 

* Results with Nexus DEREK

 

No alerts for skin irritation were triggered. Therefore, the substance can be considered as non-irritant to the skin using this tool.

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Based on multiple QSAR models applied,the test item was predicted as non-irritant to the skin.