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EC number: 288-927-9 | CAS number: 85940-40-5
Biodegradation in water and sediment: simulation tests
Administrative data
- Endpoint:
- biodegradation in water: simulation testing on ultimate degradation in surface water
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
see attached justification
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v.11.15
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance and identifies its degradation metabolites. Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of metabolites of parent molecule in water using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16
oder
Estimation of ready biodegradability using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- parent compound
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- X metabolites at a quantity >=0.1% could be identified and were used in an BCF assessment.
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = <1 day
Ultimate Half Life = 1 m 14 d
- Predicted value (model result): O2 -consumption (BOD) = 0.35 +- 0.0371
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19) |
| Metabol No | SMILES code | log Kow | Quantity after 28d [%] | Biodegradation predicted Catalogic 301 C [%] |
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- 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
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v.11.15
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance and identifies its degradation metabolites. Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of metabolites of parent molecule in water using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16
oder
Estimation of ready biodegradability using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- parent compound
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- X metabolites at a quantity >=0.1% could be identified and were used in an BCF assessment.
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = 3.99 days
Ultimate Half Life = 24.55 days
- Predicted value (model result): O2 -consumption (BOD) = 0..55 +- 0.0543
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19) |
| Metabol No | SMILES code | log Kow | Quantity after 28d [%] | Biodegradation predicted Catalogic 301 C [%] |
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- 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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v.11.15
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance and identifies its degradation metabolites. Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of metabolites of parent molecule in water using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16
oder
Estimation of ready biodegradability using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- parent compound
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- X metabolites at a quantity >=0.1% could be identified and were used in an BCF assessment.
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = <1 day
Ultimate Half Life = 1 m 14 d
- Predicted value (model result): O2 -consumption (BOD) = 0.35 +- 0.0367
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19) |
| Metabol No | SMILES code | log Kow | Quantity after 28d [%] | Biodegradation predicted Catalogic 301 C [%] |
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- 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
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v.11.15
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance and identifies its degradation metabolites. Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of metabolites of parent molecule in water using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16
oder
Estimation of ready biodegradability using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- parent compound
- Interpretation of results:
- readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- X metabolites at a quantity >=0.1% could be identified and were used in an BCF assessment.
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = 2.95 days
Ultimate Half Life = 27.66 days
- Predicted value (model result): O2 -consumption (BOD) = 0.50+- 0.0620
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19) |
| Metabol No | SMILES code | log Kow | Quantity after 28d [%] | Biodegradation predicted Catalogic 301 C [%] |
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- 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
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v.11.15
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance and identifies its degradation metabolites. Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of metabolites of parent molecule in water using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16
oder
Estimation of ready biodegradability using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- parent compound
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- X metabolites at a quantity >=0.1% could be identified and were used in an BCF assessment.
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = 2.69 days
Ultimate Half Life = 1m 9d
- Predicted value (model result): O2 -consumption (BOD) = 0.38 +- 0.0483
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19) |
| Metabol No | SMILES code | log Kow | Quantity after 28d [%] | Biodegradation predicted Catalogic 301 C [%] |
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- 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
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v.11.15
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance and identifies its degradation metabolites. Screening information on the ready biodegradability is required for substances manufactured or imported in quantities of 1 t/y or more. Depending on the results, further information may be required for substances manufactured or imported in quantities of 100 t/y or more (simulation testing on ultimate degradation in surface water/soil/sediment). Column 2 of REACH Annex VII provides exemptions for conducting the study. It does not need to be conducted if the substance is inorganic. According to column 2 of REACH Annex IX, testing is not required if the substance is highly insoluble in water, or the substance is readily biodegradable.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of metabolites of parent molecule in water using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16
oder
Estimation of ready biodegradability using OASIS Catalogic v5.14.1, CATALOGIC 301C v.11.16 - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- parent compound
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- X metabolites at a quantity >=0.1% could be identified and were used in an BCF assessment.
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = 2.49 days
Ultimate Half Life = 1 m 1 d
- Predicted value (model result): O2 -consumption (BOD) = 0.45 +- 0.0560
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19) |
| Metabol No | SMILES code | log Kow | Quantity after 28d [%] | Biodegradation predicted Catalogic 301 C [%] |
Data source
Materials and methods
Results and discussion
Applicant's summary and conclusion
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
