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EC number: 209-984-8 | CAS number: 600-14-6
Eye irritation
Administrative data
- Endpoint:
- eye irritation: in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR Toolbox
2. MODEL
OECD QSAR Toolbox v4.3.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCC(=O)C(C)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Eye irritation
- Unambiguous algorithm: Mode value from the 5 nearest neighbours
- Defined domain of applicability: log Kow: from -0.67 to -0.18, target is out of domain
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 values, 3 of them (60.0%) equal to predicted value. Prediction confidence is measured by the p-value: 0.000769.
- Mechanistic interpretation: Prediction developed based on eye irritation/corrosion inclusion rules by BfR with subcategorisation by substance type, chemical elements and structural similarity
5. APPLICABILITY DOMAIN
- Descriptor domain: Prediction developed based on eye irritation/corrosion inclusion rules by BfR
- Structural and mechanistic domains: Prediction developed based on eye irritation/corrosion inclusion rules by BfR with subcategorisation by substance type, chemical elements and structural similarity. All profilers weight procide a mechanistic or structural domain relevant to the endpoint.
- Similarity with analogues in the training set: The prediction is based on 5 values, 3 of them (60%) equal to predicted value. The training set has been provided in the OECD QSAR Toolbox data matrix.
6. ADEQUACY OF THE RESULT
The prediction is outside of the domain range and only three of the five nearest neighbours are in agreement with the predicted value. Therefore, the prediction is not considered reliable.
Data source
Reference
- Reference Type:
- other:
- Title:
- QSAR Toolbox
- Author:
- Organization for Economic Cooperation and Development
- Year:
- 2 018
- Bibliographic source:
- OECD QSAR Toolbox
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Principles of method if other than guideline
- Software tool(s) used including version: OECD QSAR Toolbox v4.3.1
- Model(s) used: Read across
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Test material
- Reference substance name:
- Pentane-2,3-dione
- EC Number:
- 209-984-8
- EC Name:
- Pentane-2,3-dione
- Cas Number:
- 600-14-6
- Molecular formula:
- C5H8O2
- IUPAC Name:
- pentane-2,3-dione
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Not applicable.
Test animals / tissue source
- Details on test animals or tissues and environmental conditions:
- Not applicable.
Test system
- Details on study design:
- Not applicable.
Results and discussion
In vivo
Results
- Irritation parameter:
- other: Moderately irritating
- Remarks on result:
- probability of moderate irritation
- Irritant / corrosive response data:
- Moderately irritating.
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- The test material was considered moderately irritating in a QSAR prediction (OECD QSAR Toolbox v4.3.1). However, the prediction is outside of the domain range.
- Executive summary:
The test material was considered moderately irritating in a QSAR prediction (OECD QSAR Toolbox v4.3.1).
Details of the prediction:
- Defined endpoint: Eye irritation
- Unambiguous algorithm: Mode value from the 5 nearest neighbours
- Defined domain of applicability: log Kow: from -0.67 to -0.18, target is out of domain
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 values, 3 of them (60.0%) equal to predicted value. Prediction confidence is measured by the p-value: 0.000769.
- Mechanistic interpretation: Prediction developed based on eye irritation/corrosion inclusion rules by BfR with subcategorisation by substance type, chemical elements and structural similarity.
The prediction is outside of the domain range and only three of the five nearest neighbours are in agreement with the predicted value. Therefore, the prediction is not considered reliable.
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