Registration Dossier

Administrative data

Endpoint:
eye irritation, 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

Results
Irritation parameter:
in vitro irritation score
Remarks on result:
other: QSAR predicted value
Other effects / acceptance of results:
(3β,20β)-3-acetoxy-11-oxoolean-12-en-29-oic acid: Eye irritation: alert not fired at the select reasoning level (DEREK)

Applicant's summary and conclusion

Conclusions:
Alert not fired at the selected reasoning level