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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Toxicological information

Endpoint summary

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Administrative data

Description of key information

Skin sensitiser, based on the results from evaluations using a QSAR model (Nexus Derek, WoE, Kr.2).

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
Endpoint:
skin sensitisation, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
28-09-2020
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
Justification for type of information:
1. SOFTWARE
Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.

2. MODEL (incl. version number)
Derek KB 2020 1.0. Version 1.0. Last Modified Date: 26/03/2020 09:28:54. Certified by: Lhasa Limited, Leeds, Yorkshire, UK.

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: CC1=CC[C@H](CC=O)C1(C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached report

6. ADEQUACY OF THE RESULT
See attached report
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR study result
GLP compliance:
no
Justification for non-LLNA method:
QSAR study result
Species:
other: not applicable
Strain:
other: not applicable
Sex:
not specified
Details on test animals and environmental conditions:
not applicable
Key result
Remarks on result:
positive indication of skin sensitisation

QSAR study result

Interpretation of results:
Category 1 (skin sensitising) based on GHS criteria
Conclusions:
DEREK Nexus evaluation showed alerts for skin sensitisation. Therefore, the test substance is considered as skin sensitiser according to EU and UN GHS criteria.
Executive summary:

DEREK software ( Derek Nexus: 6.1.0, Nexus: 2.3.0, Lhasa Ltd.) was used to predict the mutagenicity of the test substance.


The query structure does match structural alerts or examples for skin sensitisation in Derek. All the evaluations for several animals are PLAUSIBLE.


 DEREK Nexus evaluation showed alerts for skin sensitisation. Therefore, the test substance is considered as skin sensitiser and classified into category 1, H317 according to EU and UN GHS criteria.

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

Respiratory sensitisation

Endpoint conclusion
Endpoint conclusion:
no study available
Additional information:

The QSAR prediction is available and considered as WoE (Kr.2)


Based on the results from evaluations using a QSAR models (Nexus Derek), the test substance is considered as skin sensitiser (worst case).

Justification for classification or non-classification

Harmonised classification:

The substance has no harmonised classification according to the Regulation (EC) No. 1272/2008 (CLP).

Self classification:

Based on the available data, the test substance is classified as skin sensitizer into Category 1, H317 according to the Regulation (EC) No.1272/2008 and to the GHS.