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Environmental fate & pathways

Biodegradation in water: screening tests

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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:
2018
Bibliographic source:
http://qsar.food.dtu.dk/

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
Version / remarks:
2008
Deviations:
not applicable
Qualifier:
according to
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
Name:
Unnamed
Type:
Constituent
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
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