Registration Dossier
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EC number: 229-778-1 | CAS number: 6728-26-3
Biodegradation in water: screening tests
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
: VEGA
2. MODEL: Version 1.1.4 (build date 13.02.17)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : CCC\C=C\C=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Ready Biodegradation (OECD 301C Modified MITI (I) Test)
- Unambiguous algorithm: The model applies a combination of structural alerts and statistical algorithms. The algorithm is not clear, but the model is publically available and thus reproduceable.
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
5. APPLICABILITY DOMAIN
- Descriptor domain: Similarity index: 0.862 - strongly similar compounds with known experimental value in the training set have been found.
- Structural and mechanistic domains: Global Applicability Domain (AD) Index: 0.929 - the predicted compound is into the Applicability Domain of the model.
- Similarity with analogues in the training set:
----- Accuracy of prediction for similar molecules: 1 - accuracy of prediction for similar molecules found in the training set is good.
----- Concordance for similar molecules: 1 - similar molecules found in the training set have experimental values that agree with the predicted
value.
----- Atom Centered Fragments similarity check: 1 - all atom centered fragment of the compound have been found in the compounds of the training
set.
6. ADEQUACY OF THE RESULT
The prediction is classified as Possible Readily Biodegradable. The prediction falls within the domain range and is considered reliable. Therefore, this prediction is considered adeqaute.
Data source
Reference
- Reference Type:
- other: model
- Title:
- VEGA
- Year:
- 2 017
- Bibliographic source:
- Ready Biodegradability model (IRFMN) 1.0.9
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- trans-hex-2-enal
- EC Number:
- 229-778-1
- EC Name:
- trans-hex-2-enal
- Cas Number:
- 6728-26-3
- Molecular formula:
- C6H10O
- IUPAC Name:
- trans-hex-2-enal
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES: CCCC=CC=O
Results and discussion
% Degradation
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks:
- Possible Readily Biodegradable
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
Any other information on results incl. tables
Two structural alerts were identified as possibly ready biodegradable: Possible RB alert no. 14 (acetaldehyde); Possible RB alert no. 20 (butane). Experimental values for both of these chemicals are reported within VEGA, which states that they are readily biodegradable. No alerts for non ready biodegradable or possibly non-ready biodegradable were triggered. The model falls within the domain range. Therefore, the prediction of Possible Readily Biodegradable is accepted with high reliability.
Applicant's summary and conclusion
- Conclusions:
- Two structural alerts were identified as possibly ready biodegradable: Possible RB alert no. 14 (acetaldehyde); Possible RB alert no. 20 (butane). Experimental values for both of these chemicals are reported within VEGA, which states that they are readily biodegradable. No alerts for non ready biodegradable or possibly non-ready biodegradable were triggered. The model falls within the domain range. Therefore, the prediction of Possible Readily Biodegradable is accepted with high reliability.
- Executive summary:
Two structural alerts were identified as possibly ready biodegradable: Possible RB alert no. 14 (acetaldehyde); Possible RB alert no. 20 (butane). Experimental values for both of these chemicals are reported within VEGA, which states that they are readily biodegradable. No alerts for non ready biodegradable or possibly non-ready biodegradable were triggered. The model falls within the domain range. Therefore, the prediction of Possible Readily Biodegradable is accepted with high reliability.
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