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Registration Dossier
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EC number: 249-793-7 | CAS number: 29710-25-6
Environmental fate & pathways
Biodegradation in water: screening tests
Currently viewing:
Administrative data
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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: Danish (Q)SAR Database, Division of Diet, Disease Prevention and Toxicology, National Food Institute, Technical University of Denmark, http://qsar.food.dtu.dk.
2. MODEL (incl. version number): Leadscope (Leadscope Predictive Data Miner, a component of Leadscope Enterprise version 3.1.1-10.), SciQSAR (SciMatics SciQSAR version 2.3.0.0.12)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: SMILE Notation: Oc(c(O)ccc1)c1O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Ready Biodegradability of the substance
- Unambiguous algorithm: The model algorithm is proprietary from commercial software
- Defined domain of applicability: The definition of the applicability domain consists of two components; the definition of a structural domain
in Leadscope and the in-house further probability refinement algorithm on the output from Leadscope to reach the final applicability domain call.
The definition of the applicability domain consists of two components; the definition in SciQSAR and the inhouse further refinement algorithm on the output from SciQSAR to reach the final applicability domain call.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
Leadscope: The global model identifies structural features and molecular descriptors which in the model development was found to be statistically significant associated with effect. Many predictions may indicate modes of action that are obvious for persons with expert knowledge for the endpoint. A posteriori mechanistic interpretation. The identified structural features and molecular descriptors may provide basis for mechanistic interpretation.
SciQSAR: The SciQSAR software provides over 400 calculated physico–chemical, electrotopological E-state, connectivity and other molecular descriptors. The descriptors selected for the model may indicate modes of action that are obvious for persons with expert knowledge about the endpoint. A posteriori mechanistic interpretation. The descriptors selected for the model may provide a basis for mechanistic interpretation
5. DOMAIN
The substance is considered inside the applicability domain of the two considered models
Data source
Reference
- Reference Type:
- publication
- Title:
- Biodegradation (prediction)
- Author:
- Danish (Q)SAR Database
- Year:
- 2 018
- Bibliographic source:
- http://qsar.food.dtu.dk/
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- 2008
- Deviations:
- not applicable
- Qualifier:
- according to guideline
- Guideline:
- other: Practical guide How to use and report (Q)SARs (ECHA)
- Version / remarks:
- Version 3.1 – July 2016
- Deviations:
- not applicable
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Danish (Q)SAR Database
- Model(s) used: Danish (Q)SAR Models
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference' - GLP compliance:
- no
- Remarks:
- not relevant, a (Q)SAR prediction was performed
Test material
- Reference substance name:
- 2-ethylhexyl 12-hydroxyoctadecanoate
- EC Number:
- 249-793-7
- EC Name:
- 2-ethylhexyl 12-hydroxyoctadecanoate
- Cas Number:
- 29710-25-6
- Molecular formula:
- C26H52O3
- IUPAC Name:
- 2-ethylhexyl 12-hydroxyoctadecanoate
- Test material form:
- other: not applicable for in silico study
- Details on test material:
- - State of aggregation:
not specified
- Particle size distribution:
not specified
- Mass median aerodynamic diameter (MMAD):
not specified
- Geometric standard deviation (GSD):
not specified
- Shape of particles:
not specified
- Surface area of particles:
not specified
- Crystal structure:
not specified
- Coating:
not specified
- Surface properties:
not specified
- Density:
not specified
- Moisture content:
not specified
- Residual solvent:
not specified
- Activation:
not specified
- Stabilisation:
not specified
- Other: not specified
Constituent 1
- Specific details on test material used for the study:
- SMILE NOTATION: C(=O)(CCCCCCCCCCC(CCCCCC)O)OCC(CCCC)CC
CHEM : 2-Ethylhexyl 12-hydroxystearate
MOL FOR: C26-H52-O3
MOL WT : 412.6938
Study design
- Oxygen conditions:
- other: not relevant
- Inoculum or test system:
- other: not relevant
- Details on inoculum:
- not relevant
- Details on study design:
- not relevant
Results and discussion
- Preliminary study:
- not relevant
- Test performance:
- not relevant
% Degradationopen allclose all
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- Battery: INSIDE the applicability domain
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- Leadscope: inside the applicability domain
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- SciQSAR: inside the applicability domain
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- E Ultra: out of the applicability domain
- Details on results:
- No experimental data available.
BOD5 / COD results
- Results with reference substance:
- not relevant
Any other information on results incl. tables
| Endpoint | N in training set | Software | Performance result(%) |
| Not ready biodegradability(POS=Not Ready) | 735 |
CASE Ultra |
Sens=68.9, Spec=87.8, Conc=77.2 |
|
|
Leadscope |
Sens=87.3, Spec=85.2, Conc=86.4 |
|
|
SciQSAR |
Sens=63.0, Spec=92.7, Conc=77.8 |
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- readily biodegradable
- Conclusions:
- Determined by DK
- Executive summary:
the substance was considered as ready biodegradable by DK prediction
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