Registration Dossier

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

Reference
Name:
Unnamed
Type:
Constituent
Type:
impurity
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 / in chemico

Results
Key result
Remarks on result:
no indication of skin sensitisation
Remarks:
QSAR prediction

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

(outside 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

No alert found

Protein binding by OECD

No alert found

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

No alert found

Protein binding alerts for skin sensitization according to GHS

No alert found

 

As per the profiling results, the query substance will be not 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:
GHS criteria not met
Conclusions:
Based on multiple QSAR models applied, the test item was predicted as non-sensitiser to the skin