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Diss Factsheets

Administrative data

Description of key information

QSAR: Skin sensitiser Cat. 1B (Key, QSAR models, rel.2)

Key value for chemical safety assessment

Skin sensitisation

Link to relevant study records
Reference
Endpoint:
skin sensitisation, other
Remarks:
QSAR approach
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
09-03-218
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 limited documentation / justification
Remarks:
No QPRF report was provided as model output.
Justification for type of information:
1. SOFTWARE
- VEGA 1.1.4
- Danish QSAR Database
- OECD QSAR Toolbox v4.1
- Toxtree v2.6.13

2. MODEL (incl. version number)
- Skin Sensitisation model (CAESAR) (version 2.1.6) of VEGA 1.1.4
- SciQSAR, LeadScope and CASE Ultra of Danish QSAR Database
- Structural alerts for protein binding of OECD QSAR Toolbox v4.1:
Protein binding by OASIS
Protein binding by OECD
Protein binding potency
Protein binding potency Cys (DPRA 13%)
Protein binding potency Lys (DPRA 13%)
Keratinocyte gene expression
Protein binding alerts for skin sensitisation according to the GHS
Protein binding alerts for skin sensitisation by OASIS
Protein binding potency h-CLAT
- Decision trees of Toxtree v2.6.13:
Skin sensitisation reactivity domains
Protein binding alerts

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES code / CAS Number :
CC(C)=CCCC(C)(O)C1CCC(C)=CC1 / 515-69-5
CC1CCC(CC=1)C1(C)CCC(O)C(C)(C)O1 / 22567-36-8
CC1CCC(CC=1)C1(C)CCC(O1)C(C)(C)O / 26184-88-3
CC1CCC(CC=1)C1(C)CCC(=O)C(C)(C)O1 / 22567-38-0
Qualifier:
no guideline followed
Principles of method if other than guideline:
The Skin Sensitisation potential of the four key constituents of Camomille Bleue was determined using available structural alert systems, Quantitative Structure-Activity Relationship (QSAR) models, and Read-Across tools.
GLP compliance:
no
Key result
Parameter:
other: Classification
Remarks on result:
positive indication of skin sensitisation
Remarks:
Skin sensib 1B
Interpretation of results:
Category 1B (indication of skin sensitising potential) based on GHS criteria
Conclusions:
The registered substance has not been tested itself in appropriate in vitro or in vivo tests but some of its constituents are classified as skin sensitisers Cat.1B (Bisobolone Oxide A, CAS N° 22567-38-0) and is potentially present above the CLP generic concentration limit of 1% that triggers classification of the mixture. Moreover, all the four key constituents were associated with protein binding alerts with Toxtree and classified as skin sensitisers by the VEGA QSAR model. Therefore, the registered substance is classified as a skin sensitiser Cat. 1B without further testing according to the Regulation (EC) No 1272/2008.
Executive summary:

Regarding the profile of the four key constituents of Camomille bleue, we conclude that at least one constituant is classified as Skin Sensib 1B: Bisabolone Oxide A.

No QSAR evaluations were therefore performed on the remaining constituents: Chamazulene (CAS N°529-05-5), Farnesene alpha (CAS N°502-61-4) and Spiroether (CAS N°4575-53-5).

The NCS is composed of several identified constituents and in that, it can be considered as a mixture according to the definition of the CLP Regulation. The decision logic for classification of mixtures from the ECHA Guidance on the Application of the CLP Criteria (2017) was used to determine the skin sensitising potential of the registered substance.

The registered substance has not been tested itself in appropriate in vitro or in vivo tests but some of its constituents are classified as skin sensitisers Cat.1B (Bisobolone Oxide A, CAS N° 22567-38-0) and is potentially present above the CLP generic concentration limit of 1% that triggers classification of the mixture. Moreover, all the four key constituents were associated with protein binding alerts with Toxtree and classified as skin sensitisers by the VEGA QSAR model. Therefore, the registered substance is classified as a skin sensitiser Cat. 1B without further testing according to the Regulation (EC) No 1272/2008.

Endpoint conclusion
Endpoint conclusion:
adverse effect observed (sensitising)
Additional information:

A constituants approach was made using on the four key constituents of Camomille Bleue using OECD QSAR Toolbox v4.1 profiling; QSAR analyses from VEGA  1.1.4 and Danish QSAR Database and the structural alerts from Toxtree v2.6.13 decision trees.

The consensus results suggests that Camomille Bleue is a skin sensitiser.  

Indeed, some of its constituents are classified as skin sensitisers Cat.1B (Bisobolone Oxide A, CAS N° 22567-38-0) and is potentially present above the CLP generic concentration limit of 1% that triggers classification of the mixture.

Respiratory sensitisation

Endpoint conclusion
Endpoint conclusion:
no study available

Justification for classification or non-classification

Harmonised classification:

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

Self-classificaiton:

Based on the available data, the substance is classified as Skin Sens. 1B (H317: May cause an allergic skin reaction) according to the Regulation (EC) No. 1272/2008 (CLP) and to the GHS.

No data was available regarding respiratory sensitisation.