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EC number: 287-625-4 | CAS number: 85566-16-1
Environmental fate & pathways
Biodegradation in water: screening tests
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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:
- 2022
- 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:
- Different valid QSAR models were used to support other experimental data and QSAR predictions. They are all summarized in table 2
- Principles of method if other than guideline:
- 1. SOFTWARE
Several models were used:
- Ready Biodegradability Prediction (EPISUITE)
- Biowin5 (MITI Linear Biodeg Probability) (EPISUITE)
- Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE)
- Biowin2 (Non-Linear Biodeg Probability) (EPISUITE)
- Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE)
- CATALOGIC: CATALOGIC Kinetic 301F
- CATALOGIC: CATALOGIC 301C
2. MODEL (incl. version number)
EPISUITE, Biowin v.4.11 (Biowin 1-6)
CATALOGIC 301F v.15.18, November 2021
CATALOGIC 301C v.12.17
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
see table 1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
The structures are within the applicability domain of the models
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance 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. - Specific details on test material used for the study:
- The test item is an UVCB with two identified components:
CAS 112-70-9 ( quantity: 29-41 %) and CAS 629-76-5 (quantity: 12-19 %). 38-59 % of the test item are an isomeric mixture of branched C13 and C15 alcohols which can not be identified analytically. Therefore, 16 possible structures were chosen by an expert group (see table 1) for QSAR calculations. In total, QSAR predictions for 18 structures were performed. - Inoculum or test system:
- other: QSAR caculation
- Parameter:
- % degradation (O2 consumption)
- Remarks:
- Model: CATALOGIC 301 C
- Value:
- > 54.6 - < 100
- Sampling time:
- 28 d
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The structures are within the applicability domain of the model
- Parameter:
- % degradation (O2 consumption)
- Remarks:
- Model: CATALOGIC Kinetic 301 F
- Value:
- > 61.9 - < 82.2
- Sampling time:
- 28 d
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The structures are within the applicability domain of the model
- Parameter:
- half-life in days (QSAR/QSPR)
- Remarks:
- Model: Biowin 3, EPISUITE
- Value:
- > 2.85 - < 3.51
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The structures are within the applicability domain of the model
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks:
- Model: Biowin 2, EPISUITE
- Value:
- > 0.707 - < 0.993
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The structures are within the applicability domain of the models
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks:
- Model: Biowin 6, EPISUITE
- Value:
- > 0.804 - < 0.876
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The structures are within the applicability domain of the model
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks:
- Model: Biowin 5, EPISUIT
- Value:
- > 0.645 - < 0.727
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- range for all structures
- Validity criteria fulfilled:
- yes
- Remarks:
- The structures are within the applicability domain of the model (see attached file "Applicability domain_structures")
- Interpretation of results:
- readily biodegradable
- Conclusions:
- All QSAR models indicate the fast degradation of all tested structures.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2022
- 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 v5.15.2.14
2. MODEL (incl. version number)
CATALOGIC 301F v.15.18, November 2021
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
CCCCCCCCCCCCCO
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 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 ready biodegradation in water using CATALOGIC v.5.15.2.14, Kinetic 301F v.15.18 model to predict the biological Oxygen Demand (BOD) according to OECD 301F.
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCCCCCO
Molecular formular: C13H28O - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: model calculation
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- O2 consumption
- Parameter:
- % degradation (O2 consumption)
- Value:
- 82
- St. dev.:
- 0.007
- Sampling time:
- 28 d
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- the substance is within the applicability domain of the model (see QPRF)
- Parameter:
- half-life in days (QSAR/QSPR)
- Value:
- > 1 - < 11.26
- Sampling time:
- 28 d
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The substance is within the applicability domain of the model (see QPRF)
- Details on results:
- BOD is the oxygen used by aerobic microorganisms to mineralize the test substance after a given time
(28 days), corrected for oxygen uptake by the blank inoculum control after the same time, and related to
the theoretical oxygen demand needed for full mineralization of the substance. - Interpretation of results:
- readily biodegradable
- Remarks:
- according to OECD criteria
- Conclusions:
- The 10 day window criterion is fulfilled and the test item is with the applicability domain of the model. With a degradation of 82.2 % based on BOD the test item is readily biodegradable.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2022
- 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 v5.15.2.14
2. MODEL (incl. version number)
CATALOGIC 301F v.15.18, November 2021
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
CCCCCCCCCCCCCO
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 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 ready biodegradation in water using CATALOGIC v.5.15.2.14, Kinetic 301F v.15.18 model to predict the biological Oxygen Demand (BOD) according to OECD 301F.
- GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCCCCCCCO
Molecular formular: C15H32O - Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: model calculation
- Duration of test (contact time):
- 28 d
- Parameter followed for biodegradation estimation:
- O2 consumption
- Parameter:
- % degradation (O2 consumption)
- Value:
- 82
- St. dev.:
- 0.007
- Sampling time:
- 28 d
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- the substance is within the applicability domain of the model (see QPRF)
- Parameter:
- half-life in days (QSAR/QSPR)
- Value:
- > 1 - < 11.26
- Sampling time:
- 28 d
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- The substance is within the applicability domain of the model (see QPRF)
- Details on results:
- BOD is the oxygen used by aerobic microorganisms to mineralize the test substance after a given time
(28 days), corrected for oxygen uptake by the blank inoculum control after the same time, and related to
the theoretical oxygen demand needed for full mineralization of the substance. - Interpretation of results:
- readily biodegradable
- Remarks:
- according to OECD criteria
- Conclusions:
- The 10 day window criterion is fulfilled and the test item is with the applicability domain of the model. With a degradation of 82.1 % based on BOD the test item is readily biodegradable.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Qualifier:
- according to guideline
- Guideline:
- ISO DIS 9439 (Ultimate Aerobic Biodegradability - Method by Analysis of Released Carbon Dioxide)
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- - Source: Activated sludge from the municipal treatment plant of a community near the testing facility.
- Duration of test (contact time):
- 29 d
- Initial conc.:
- 26 mg/L
- Based on:
- test mat.
- Initial conc.:
- 20 mg/L
- Based on:
- TOC
- Details on study design:
- TEST CONDITIONS
- Composition of test medium: A total volume of 1500 mL containing: 38.5 mg test substance, 7.5 mL inoculum, 19.5 mL inorganic medium and 1473 mL water.
- pH: 7.2 - 7.4 throughout the test
- Stock solution of reference substance: 473.5 mg/L (TOC = 370 mg/L)
- Sampling/analysis: CO2-production in the controls and each treatment group at daily intervals from day 0 to day 28.
TEST SYSTEM
- Number of culture flasks/concentration: 2
CONTROL AND BLANK SYSTEM
- Inoculum blank: 2
- Toxicity control: 1
- Inhibition control: 1 - Reference substance:
- aniline
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- >= 90 - <= 100
- Sampling time:
- 28 d
- Details on results:
- - Duration of the adaptation period of the test substance: 3 days
- Duration of the degradation period of the test substance: 12 days
- ca. 9% biodegradation was seen after 3 days
- ca. 60% biodegradation was seen after 12 days
- 100% biodegradation was seen after 28 days
The 10-day window criterion was met. - Results with reference substance:
- 80 - 90% biodegradation after 14 days
- Validity criteria fulfilled:
- yes
Referenceopen allclose all
Table 2: Overview QSAR predictions for possible and identified structures of the UVCB. All structures are within the applicability domain of the models.
| ID | CAS number | Chemical name | SMILES | Molecular weight | Bioaccumulation: aquatic | Bioaccumulation: Aquatic2 | Ready Biodegradability | Biodegradation Probability | Biodegradation Probability3 | Biodegradation Probability4 | Half-Life | Ready Biodegradability5 | Ready Biodegradability6 |
| BCF | BCF | none | none | none | none | Ultimate half-life | BOD | BOD | |||||
| Chemical #1 | 112-70-9 | Tridecanol | CCCCCCCCCCCCCO | 200.37 | 2.8 | 2.65 | 1 | 0.721 | 0.876 | 0.958 | 3.21 | 82.2 | 100 |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #2 | 629-76-5 | Pentadecanol | CCCCCCCCCCCCCCCO | 228.42 | 2.97 | 3.05 | 1 | 0.727 | 0.875 | 0.939 | 3.15 | 82.1 | 100 |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #3 | No CAS number | CCCCCCCC(CO)CCCC | 200.37 | 2.81 | 2.7 | 1 | 0.645 | 0.807 | 0.993 | 3.51 | 69.6 | 54.8 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #4 | No CAS number | CCCCCCCCCC(CO)CCCC | 228.42 | 3 | 3.18 | 1 | 0.651 | 0.804 | 0.99 | 3.45 | 69.3 | 54.6 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #5 | No CAS number | CCCCCCCCCCCC(CC)CO | 228.42 | 2.97 | 3.1 | 1 | 0.651 | 0.804 | 0.939 | 3.15 | 77.3 | 66 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #6 | No CAS number | CCCCCCCCCC(CC)CO | 200.37 | 2.78 | 2.63 | 1 | 0.645 | 0.807 | 0.958 | 3.21 | 77 | 66.2 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #7 | No CAS number | CCCCCCCCCCC(C)CO | 200.37 | 2.78 | 2.5 | 1 | 0.645 | 0.807 | 0.958 | 3.21 | 82.2 | 64.7 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #1.2 | No CAS number | CCCCCCCCCCCCC(C)CO | 228.42 | 2.97 | 2.84 | 1 | 0.651 | 0.804 | 0.939 | 3.15 | 82.1 | 64.7 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #2.2 | No CAS number | CCCCCCCCC(CO)CCC | 200.37 | 2.78 | 2.7 | 1 | 0.645 | 0.807 | 0.958 | 3.21 | 62.3 | 81.3 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #8 | No CAS number | CCCCCCCCCCC(CO)CCC | 228.42 | 2.97 | 3.02 | 1 | 0.651 | 0.804 | 0.939 | 3.15 | 61.9 | 81.5 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #9 | No CAS number | CCCC(CC)CCCCCCCO | 200.37 | 2.75 | 2.76 | 1 | 0.645 | 0.807 | 0.783 | 2.92 | 80 | 93.8 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #10 | No CAS number | CCC(CC)CCCCCCCCO | 200.37 | 2.75 | 2.74 | 1 | 0.645 | 0.807 | 0.783 | 2.92 | 63.9 | 75.1 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #11 | No CAS number | CCCC(CC)CCCCCCCCCO | 228.42 | 2.94 | 3.16 | 1 | 0.651 | 0.804 | 0.707 | 2.85 | 80.3 | 94.6 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #12 | No CAS number | CCC(C)CCCCCCCCCO | 200.37 | 2.75 | 2.57 | 1 | 0.645 | 0.807 | 0.783 | 2.92 | 82.2 | 93.9 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #3.2 | No CAS number | CCC(CC)CCCCCCCCCCO | 228.42 | 2.94 | 3.12 | 1 | 0.651 | 0.804 | 0.707 | 2.85 | 66.3 | 78.6 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #13 | No CAS number | CCC(CC)CCCCCCCCCCO | 200.37 | 2.94 | 3.12 | 1 | 0.651 | 0.804 | 0.707 | 2.85 | 66.3 | 78.6 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #14 | No CAS number | CCC(C)CCCCCCCCCCCO | 228.42 | 2.94 | 2.93 | 1 | 0.651 | 0.804 | 0.707 | 2.85 | 82.1 | 94.8 | |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C | |||||
| Chemical #15 | 58524-92-8 | Isopentadecanol- | CC(C)CCCCCCCCCCCCO | 228.42 | 2.94 | 2.94 | 1 | 0.651 | 0.804 | 0.707 | 2.85 | 81.3 | 87.6 |
| log(L/kg) | log(L/kg) | Ready | % | % | |||||||||
| Endpoint: BCF Prediction approach: QSAR SAR/QSAR: BCF (mid trophic) (EPISUITE) | Test organisms (species): Cyprinus carpio Endpoint: BCF Duration: 49 d Prediction approach: QSAR SAR/QSAR: CATALOGIC: BCF base-line model | Prediction approach: QSAR SAR/QSAR: Ready Biodegradability Prediction (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin5 (MITI Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin6 (MITI Non-Linear Biodeg Probability) (EPISUITE) | Prediction approach: QSAR SAR/QSAR: Biowin2 (Non-Linear Biodeg Probability) (EPISUITE) | Endpoint: Ultimate half-life Prediction approach: QSAR SAR/QSAR: Biowin3 (Survey Model - Ultimate Biodeg) (EPISUITE) | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301F Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC Kinetic 301F | Test organisms (species): Microorganisms Endpoint: BOD Duration: 28 d Test guideline: OECD 301C Prediction approach: QSAR SAR/QSAR: CATALOGIC: CATALOGIC 301C |
PREDICTION:
- Predicted value (model result): 0.82 ± 6.75E-3
- Concomitant predictions : Ready degradable
- Primary Half Life = < 1 day
- Ultimate Half Life = 11.26 days
- Start day of Calc. 10 days window =2
- BOD calc at 10 days window =0.6259
- Classification of Calc. 10 days window =Ready
PREDICTION OF METABOLITES
No metabolites with an quantity >0.1 and an log Kow 3-10 were predicted
PREDICTION:
- Predicted value (model result): 0.82 ± 6.77E-3
- Concomitant predictions : Ready degradable
- Primary Half Life = < 1 day
- Ultimate Half Life = 11.26 days
- Start day of Calc. 10 days window =2
- BOD calc at 10 days window =0.6244
- Classification of Calc. 10 days window =Ready
METABOLITE PREDICTION
No metabolites with an quantity >0.1 and an log Kow 3-10 were predicted
Description of key information
The substance is considered as being readily biodegradable according to QSAR modelling of its constituents. This is supported by the results of a ready biodegradability tests according to ISO DIN 9439 and EU Method C.4-D as the UVCB shows a degradation rate of 80-100% in 28 days.
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
Additional information
- 29-41% CAS 112-70-9, tridecan-1-ol
- 12-19% CAS 629-76-5, pentadecan-1-ol
The test item is an UVCB with two known and analytically identified components:
Besides that, the substance consists of an isomeric mixture of branched C13 and C15 alcohols (38-59%). Due to the high similarity of the isomeric structures, it is not possible to identify all structures analytically. Therefore, 16 possible and representative branched C13 and C15 alcohol structures were selected theoretically by an expert group. The structures were selected based on different C-chain length and different position of the methyl-group (see table 1 for structure SMILE codes).
The assessment of the biodegradation potential of the test item is based on reliable QSAR predictions for the two identified components (CAS 112-70-9 and CAS 629-76-5) of the UVCB. These predictions were supported by additional QSAR calculations for the selected and identified representative structures.
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of the substance (Q)SAR results were used for assessment of biodegradation. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
The results of QSAR modelling of the main constituents 1-Tridecanol (CAS 112-70-9) and 1-Pentadecanol (CAS 629-76-5) and of potential constituents of the alcohols C13-15 branched and linear showed that the UVCB can be considered to be readily biodegradable and that none of the consituents is poorly biodegradable or persistent.
These results is supported by the study results of the substance itself. The biodegradation potential of the substance in water was determined in a screening study according to ISO DIN 9439 (CO2 -Evolution Test) (BASF, 1999). In this study 26 mg/L test substance (20 mg/L based on TOC) was inoculated with non-adapted activated sludge from predominantly domestic sewage for 28 days under aerobic conditions. During the incubation period degradation was followed by determining the CO2-production in the controls and each treatment group at daily intervals. After the 28 -day incubation period 100% of the test substance was biodegraded. Approximately 10% degradation was seen at day 3 and the pass level of 60% degradation was reached after about 12 days. Therefore, the 10 -window criterion was met. Based on these findings, the test substance is classified as readily biodegradable.
These findings are further supported by findings from a biodegradation screening study according to EC TM C4 -D. In this study, 100 mg/L test substance was inoculated with activated sludge for 28 days and the oxygen consumption compared to a blank control. After 28 -days exposure 88.3% degradation was determined as BOD/ThOD*100. The lag phase lasted 2 days, the beginning of the plateau phase was determined at day 10. Therefore, the 10 -d window criterion was met. These findings confirm the ready biodegradability of the substance.
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.
