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EC number: 212-611-1 | CAS number: 831-82-3
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:
- weight of evidence
- Study period:
- 06-02-2018
- 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 limited documentation / justification
- Remarks:
- QPRF and QMRF reports are not provided as model output
- Justification for type of information:
- 1. SOFTWARE
EPISuite BIOWIN v4.10
2. MODEL (incl. version number)
BIOWIN v4.10
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1ccc(Oc2ccccc2)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document taken directly from the help file of BIOWIN v4.10
5. APPLICABILITY DOMAIN
Please refer to the attached document taken directly from the help file of BIOWIN v4.10
6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the query substance falls within the applicability domain of the model. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The ready biodegradability of the query substance was predicted using BIOWIN v4.10 which is integrated into EPI Suite. The criteria for YES or NO prediction has been further described in the User Guide for this tool. Please refer to the attached document for further information.
- GLP compliance:
- no
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Details on results:
- Please refer to the attached prediction report generated using BIOWIN v4.10.
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Based on the QSAR prediction derived using BIOWIN v4.10, the query substance is not readily biodegradable.
- Executive summary:
Based on the QSAR prediction derived using BIOWIN v4.10, the query substance is not readily biodegradable.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 06-02-2018
- 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 limited documentation / justification
- Remarks:
- QPRF report is not provided as output from the model
- Justification for type of information:
- 1. SOFTWARE
Danish QSAR Database
2. MODEL
a) SciMatics SciQSAR model for Not Ready Biodegradability, Danish QSAR Group at DTU Food.
b) Leadscope Enterprise model for Not Ready Biodegradability, Danish QSAR Group at DTU Food.
c) MultiCASE CASE Ultra model for Not Ready Biodegradability, Danish QSAR Group at DTU Food.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1ccc(Oc2ccccc2)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached document: Page 35 of T.E.S.T User Guide
5. APPLICABILITY DOMAIN
Please refer to the attached document: T.E.S.T User Guide
6. ADEQUACY OF THE RESULT
No QPRF report was provided by the tool but the prediction was considered as reliable due to reasonable structural similarity with the training set molecules. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR result is a battery of predictions derived from the following three QSAR models:
a) SciMatics SciQSAR model for Not Ready Biodegradability, Danish QSAR Group at DTU Food.
b) Leadscope Enterprise model for Not Ready Biodegradability, Danish QSAR Group at DTU Food.
c) MultiCASE CASE Ultra model for Not Ready Biodegradability, Danish QSAR Group at DTU Food. - GLP compliance:
- no
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Details on results:
- QSAR result is a battery of predictions derived from the following three QSAR models:
a) SciQSAR
b) Leadscope
c) Case Ultra - Interpretation of results:
- not readily biodegradable
- Conclusions:
- Based on the battery prediction derived using Danish QSAR Database, the query substance is not readily biodegradable.
- Executive summary:
Based on the battery prediction derived using Danish QSAR Database, the query substance is not readily biodegradable. However, the query substance falls within the applicability of only one out of the three QSAR models used to derive the battery prediction (SciQSAR). Therefore the battery prediction may not be completely reliable and the result has to be verified using other QSAR models.
Referenceopen allclose all
The query substance falls within the applicability of only one out of the three QSAR models used to derive the battery prediction (SciQSAR). Therefore the battery prediction may not be completely reliable and the result has to be verified using other QSAR models.
Description of key information
Based on the QSAR predictions from the following two models, the query substance is not readily biodegradable.
a) Danish QSAR Database
b) BIOWIN v4.10 (EPI Suite)
Key value for chemical safety assessment
Additional information
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