Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
skin sensitisation, other
Remarks:
QSAR
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Justification for type of information:
1. SOFTWARE

2. MODEL (incl. version number)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2018

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSAR R.6

Test material

Constituent 1
Chemical structure
Reference substance name:
(3β,20β)-3-acetoxy-11-oxoolean-12-en-29-oic acid
EC Number:
228-475-1
EC Name:
(3β,20β)-3-acetoxy-11-oxoolean-12-en-29-oic acid
Cas Number:
6277-14-1
Molecular formula:
C32H48O5
IUPAC Name:
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Test material form:
solid

Results and discussion

In vitro / in chemico

Results
Parameter:
other: QSAR predicted value
Remarks on result:
other: Skin sensitisation in mammal is NON-Sensitiser

Any other information on results incl. tables

(3β,20β)-3-acetoxy-11-oxoolean-12-en-29-oic acid: Skin sensitisation in mammal is NON Sensitiser (DEREK)

Applicant's summary and conclusion

Interpretation of results:
other: No alert
Conclusions:
Skin sensitisation in mammal is NON Sensitizer (DEREK)