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EC number: 907-284-3 | CAS number: -
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2019
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD test guideline 301)
- Principles of method if other than guideline:
- Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Ready Biodegradability of the test item - multiconstituent containing Methyl Linolenate, Methyl Linoleate and Methyl Oleate. These QSAR models has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 301: Ready Biodegradability.
The purpose of the in silico study was to predict the Ready Biodegradability of the test item - multiconstituent containing Methyl Linolenate, Methyl Linoleate and Methyl Oleate. This prediction was performed using the following QSAR models:
* Danish QSAR Database (SciQSAR, Case Ultra, LeadScope)
* VEGA 1.1.4 (Ready Biodegradability model (IRFMN) -v1.0.9) - Specific details on test material used for the study:
- SMILES:
* Methyl Linolenate: O=C(OC)CCCCCCCC=CCC=CCC=CCC
* Methyl Linoleate: O=C(OC)CCCCCCCC=CCC=CCCCCC
* Methyl oleate: O=C(OC)CCCCCCCC=CCCCCCCCC - Key result
- Parameter:
- not specified
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- According to Danish QSAR Database and VEGA 1.1.4, the mixture of Methyl Linolenate, Methyl linoleate and Methyl oleate is predicted as readily biodegradable.
Reference
* Results with Danish QSAR Database
Model |
Methyl Linolenate |
Methyl Linoleate |
Methyl oleate |
SciQSAR |
Readily Biodegradable (inside applicability domain) |
Readily Biodegradable (inside applicability domain) |
Readily Biodegradable (inside applicability domain) |
Leadscope |
Readily Biodegradable (inside applicability domain) |
Readily Biodegradable (inside applicability domain) |
Readily Biodegradable (inside applicability domain) |
CASE Ultra |
Readily Biodegradable (inside applicability domain) |
Readily Biodegradable (inside applicability domain) |
Readily Biodegradable (inside applicability domain) |
* Results with VEGA 1.1.
Methyl Linolenate |
Possible readily biodegradable (moderate reliability) |
Methyl Linoleate |
Possible readily biodegradable (moderate reliability) |
Methyl oleate |
Possible readily biodegradable (moderate reliability) |
Description of key information
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
Additional information
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