Registration Dossier
Registration Dossier
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EC number: 812-927-5 | CAS number: 1902936-62-2
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- For the detailed read across justification please refer to the annex in the chemical safety report.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Parameter:
- % degradation (CO2 evolution)
- Value:
- < 10
- Sampling time:
- 28 d
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2012-01-05 to 2012-02-02
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- GLP compliance:
- yes (incl. QA statement)
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- - Source of inoculum: Waste water treatment plant Mannheim, Germany
- Preparation of inoculum for exposure: A suitable aliquot of the activated sludge suspension was sieved by a finely woven mesh with a mesh size about 1 mm. To reduce the content of inorganic carbon in the blank controls the activated sludge was aerated with carbon dioxide free air for about 72 hours at 22 ± 2° C. At the day of exposure the suspension was washed one time with tap water. Therefore the aeration was stopped and the sludge was allowed to settle. After settling the supernatant was discarded and the remaining sludge suspension was filled up with tap water and the concentration oft the sludge was adjusted to 6.0 g/L dry weight.
- Concentration of sludge: At the day of exposure the suspension was washed one time with tap water. After settling the supernatant was discarded and the remaining sludge suspension was filled up with tap water and the concentration of the sludge was adjusted to 6.0 g/L dry weight. Aliquots of 7.5 mL were added to the test vessels to obtain an activated sludge concentration of 30 mg/L dry weight in the test. - Duration of test (contact time):
- 28 d
- Initial conc.:
- 20 mg/L
- Based on:
- other: TOC
- Initial conc.:
- ca. 29 mg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- TEST CONDITIONS
- Composition of medium: According to guideline
- Test temperature: 22 ± 2° C
TEST SYSTEM
- Culturing apparatus: 2 L incubation vessels, fill volume of 1.5 L
- Number of culture flasks/concentration: 2
- Details of trap for CO2 and volatile organics if used: The bottles were connected to two serial scrubbing bottles (total volume 250 mL) filled with 100 mL 0.05 mol sodium hydroxide solution for the adsorption of carbon dioxide from biodegradation processes. Usually twice a week the Total Inorganic Carbon (TIC) values of the adsorption solutions of the first trap were determined and used for the calculation of the produced carbon dioxide. After each sampling the second trap was moved forward and the new trap with fresh sodium hydroxide solution was placed into the second position. Each trap was analyzed separately.
SAMPLING
- Sampling frequency: On days 0, 1, 5, 7, 11, 14, 19, 21, 25, 27 and 28
CONTROL AND BLANK SYSTEM
- Inoculum blank: 2
- Toxicity control: 1
- Reference substance: 1 - Reference substance:
- aniline
- Parameter:
- % degradation (CO2 evolution)
- Value:
- < 10
- Sampling time:
- 28 d
- Results with reference substance:
- - Degradation of reference substance: 67% after 14 days
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- under test conditions no biodegradation observed
- Endpoint:
- biodegradation in water: inherent biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 302 C (Inherent Biodegradability: Modified MITI Test (II))
- GLP compliance:
- yes
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge (adaptation not specified)
- Remarks:
- Inoculum prepared according to the test guideline. 10 sampling sites in total.
- Details on inoculum:
- The sludge, water and soil were sampling from 10 sites on Jun. 29, 2016.
- City sewage plant: LongHua Wastewater Treatment Plant, JinShan Wastewater Marine Disposal Treatment Plant, LangXia Wastewater Treatment Plant
- Industry sewage plant: Sino French Water
- River: Suzhou River, Chuanyang River, Huangpu River
- Lake: Dianshan Lake - Sea: Hangzhou Bay, estuary (Changjiang estuary)
All samples were mixed by stirring in a single container for 1 h and then settled for 1h the supernatant was transferred to a culture tank after removing the floating foreign matter. The culture was aerated and adjusted to pH 7.0±1.0. Approximately 1/3 of the whole volume of the supernatant was removed and an equal volume of synthetic sewage (1g of glucose, 1g of peptones and 1g of monopotassium phosphate are dissolved in 1 litre of water and the solution is adjusted to pH 7.0±1.0 with sodium hydroxide) was added to the remaining portion of the supernatant everyday. The culturing is carried out at about 25 ± 2°c. The inoculum which sampled from multipe sites (cover for different enviromental conditions that the test substance may be exist) are based on the requirements of "Ministry of environmental protection of the people's Republic of China, The Guidelines for the Testing of Chemicals - Degradation and Accumulation, 2013, 302C Inherent Biodegradability: Modified MITI Test II" and "OECD, Guidelines for the Testing of Chemicals, 1981 , 302C Inherent Biodegradability: Modified MITI Test (II)". The above inoculum are suitable to investigate different potential exposure of test substance in 302C test. The inoculum began to use for testing on Sep. 28th , 2016. A fresh sample of inoculum was collected from the culture tank cleaned and washed three times with mineral medium. The sludge was separated by centrifuging for 20 minutes at about 4000rpm. A small amount of the washed sludge was weighed and dried to calculate the water content (105°C, 1h). The dry weight was 5.50%. According to the dry weight, 36.4g of concentrated sludge was calculated and suspended in 2L mineral medium to obtain a concentration of 2g suspended solids/L. The sludge suspension was used as the inoculum after stirring. The final concentrations of dry matter in inoculums blank and test substance are 100mg/L, in other test groups (except abiotic control) are 30mg/L. - Duration of test (contact time):
- 28 d
- Initial conc.:
- 30 mg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- O2 consumption
- Details on study design:
- Moisture meter (Mettler Toledo, HG63, INS-026-01);
BOD-meter (WTW, Oxitop 110 C, INS-013-01);
Ml-250A Incubator (STIK, Ml-250A, INS-141-02);
WTW Multi 3430 water quality meter (WTW, Multi 3430, INS-087-02);
HPLC (Waters Acquity™ H-class/PDA e" Detection, INS-031-04);
Analytical balance (METTLER TOLEDO, XS205DU, INS-009-01);
KMM700 Series Multifunctional mixer (KENWOOD, KMM700 series, INS-139-03);
Electronic Balance (Mettler Toledo, ME2002E/02, INS-144-01);
DT-1 Digital Thermometer (Elitech, DT-1, INS-093-14);
High Speed Refrigerated Centrifuge (BECKMAN COULTER, J-26XP, INS-028-01).
Brown bottles with the volume of 500ml were used - Reference substance:
- benzoic acid, sodium salt
- Details on results:
- The sludge cultured for 3 months was used as the inoculum in Modified MITI Test II. During the 28-d test, the temperature was in the range of 24.4-25.0°C. The air-tightness of the test systems were well and magnetic stirrers were running well. The pH of test solutions were within the range of 6.51-7.65. The average percentage degradations of procedure control were 52% and 75% after 7 and 14 days, respectively. It is concluded that the inoculum degradation activity meets the requirements of this test. The degradation percentage of toxicity control on day 14 was 54%, which was higher than the toxicity inhibition level (>25%). It is concluded that the test substance has no inhibitory effects on inoculum at the concentration of 30mg/L. The results of BOD indicated that the cumulative oxygen consumption level of three replicates of test substance group were 95.80mg/L, 94.40mg/L and 97.20mg/L respectively. They were very similar as the mean cumulative oxygen consumption of blank controls (96.50mg/L). All the results indicated that no mineralization occurred during the 28 days (the test substance could not be totally utilized by micro-organisms resulting in the production of carbon dioxide, water, mineral salts etc.). There was no biodegradability of the test substance based on the criteria of "OECD guidelines for the testing of chemicals: revised introduction to the OECD guidelines for testing of chemicals, section 3, 2006". No oxygen consumption could be observed in abiotic control in the day 28, the calculation results showed that there was no aerobic abiotic degradation
Concentration analysis by HPLC
The limit of quantification (LOQ1) of instrument for the test substance was calculated to be 0.422mg/L for the maximum signal-to-noise ratio of peak 3 is 12.1. The limit of quantification (LOQ2) of method for the test substance was calculated to be 1.99mg/L for the maximum signal-to-noise ratio of peak 3 is 26.8. It was found that the average recoveries were 85.6% and 95.3% of the spiked 1.99mg/L and 30mg/L samples with RSD values of 4.38% and 1.61 %, respectively. The mean measured concentration of test substance group (mean value) and measured concentration of abiotic control group were 29.9mg/L and 29.7mg/L respectively at zero-time, 27.1 mg/L and 25.4mg/L respectively on day 28. The mean residual rate of test substance group was 91 % on day 28, and the residual rate of abiotic control was 86%. The test substance has no biodegradability based on the results of HPLC analysis. - 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OASIS Catalogic v5.12.1
2. MODEL (incl. version number)
CATALOGIC 301C v.10.14
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 betabolites. 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 v5.12.1 BOD 28 days MITI (OECD 301C) v.10.14
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Value:
- 17
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- The substance is not readily biodegradable.
- 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OASIS Catalogic v5.12.1
2. MODEL (incl. version number)
CATALOGIC 301C v.10.14
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 betabolites. 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 v5.12.1 BOD 28 days MITI (OECD 301C) v.10.14
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Value:
- 17
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- The substance is not readily biodegradable.
- 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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OASIS Catalogic v5.12.1
2. MODEL (incl. version number)
CATALOGIC 301C v.10.14
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 betabolites. 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 v5.12.1 BOD 28 days MITI (OECD 301C) v.10.14
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: Model calculation
- Duration of test (contact time):
- 28 d
- Parameter:
- % degradation (O2 consumption)
- Value:
- 7
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- The substance is not readily biodegradable.
Referenceopen allclose all
Concomitant predictions :
Not ready degradable
Primary Half Life = < 1 day
Ultimate Half Life = 3m 13d
- Predicted value (model result): O2 -consumption (BOD) = 0.17 ± 1.04E-3
Metabolite prediction:
Biodegradation data of metabolites of the fully alkylated main component with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.10.14 implemented in OASIS Catalogic v5.12.1).
Smiles |
LogKow |
Quantity [%] |
BOD [%] |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
22.77 |
44.77 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCCO)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.30 |
10.30 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(CO)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.30 |
20.59 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(CO)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.30 |
10.30 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(O)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
18.60 |
2.89 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
13.60 |
1.44 |
5 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
7.88 |
1.44 |
1 |
CCCCN(C(CC(C)(C)N)CC(C)(C)O)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.89 |
1.44 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C(CC(C)(C)N)CC(C)(C)O)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.89 |
0.72 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(C(O)CCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.23 |
2.51 |
5 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3(O)CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.97 |
2.51 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCC(O)N(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.23 |
1.26 |
3 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2(O)CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
21.97 |
1.26 |
1 |
Concomitant predictions :
Not ready degradable
Primary Half Life = < 1 day
Ultimate Half Life = 3m 13d
- Predicted value (model result): O2 -consumption (BOD) = 0.17 ± 2.83E-3
Metabolite prediction:
Biodegradation data of metabolites of the fully alkylated side component with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.10.14 implemented in OASIS Catalogic v5.12.1).
Smiles |
LogKow |
Quantity [%] |
BOD [%] |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
12.05 |
64.44 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
7.88 |
2.55 |
1 |
CCCCN(C(CC(C)(C)N)CC(C)(C)O)c1nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
11.17 |
1.28 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(C(O)CCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
10.51 |
2.22 |
9 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2(O)CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
11.25 |
2.22 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
7.61 |
8.44 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)NC(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
8.78 |
16.25 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCCO)C2CC(C)(C)NC(C)(C)C2)n1 |
6.14 |
0.66 |
2 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCO)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C(O)=O)C2)n1 |
8.32 |
1.29 |
2 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCO)C2CC(C)(C)NC(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
8.32 |
0.65 |
2 |
Concomitant predictions :
Not ready degradable
Primary Half Life = 1.69 day
Ultimate Half Life = 8m 16d
- Predicted value (model result): O2 -consumption (BOD) = 0.07 ± 0.0110
Metabolite prediction:
Biodegradation data of metabolites of the smallest side component with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.10.14 implemented in OASIS Catalogic v5.12.1).
Smiles |
LogKow |
Quantity [%] |
BOD [%] |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
11.29 |
64.44 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
7.50 |
1.58 |
1 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
7.12 |
0.79 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C(CC(C)(C)NO)CC(C)(C)O)n1 |
10.67 |
0.76 |
1 |
CCCCN(C(CC(C)(C)N)CC(C)(C)O)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
10.41 |
0.38 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2(O)CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
10.49 |
1.32 |
1 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC)C2(O)CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
10.49 |
0.66 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(NC2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
9.27 |
1.37 |
1 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(NC2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
9.27 |
0.69 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
6.85 |
5.63 |
1 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
6.85 |
2.81 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
6.85 |
10.83 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C(O)=O)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
8.03 |
5.42 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
5.03 |
0.21 |
1 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)n1 |
5.03 |
0.42 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)n1 |
5.03 |
0.40 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
5.03 |
0.40 |
1 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)n1 |
5.03 |
0.40 |
1 |
CCCCN(C1CC(C)(C)NC(C)(C(O)=O)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
6.20 |
0.40 |
1 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
6.20 |
0.20 |
1 |
Description of key information
Not readily biodegradable according to OECD criteria. Poorly biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
The ready biodegradability and the degradation products of the test item were assessed and identified combining several lines of evidence. An experimental study according to OECD 301 B is available for an analogue compound (the detailed read across justification can be found in the Annex of the chemical safety report). The nominal test concentration was 20 mg/L based on TOC. After 28d <10% degradation (CO2evolution) was determined. This result indicate that the test item cannot be classified as readily biodegradable under the conditions of the test.
A supporting study on the substance itself was conducted according to OECD 302 C. The initial test substance concentration was 30 mg/L (based on the substance itself). The analytical parameters were oxygen consumption, and concentration analysis by HPLC. The substance was not biodegradable under the conditions of this test.
In addition to the experimental studies, the degradability of representative components of the UVCB test substance were assessed with Catalogic v5.12.1, CATALOGIC 301 C v10.14. This tool was also used to identify the degradation products of the representative components. The components were chosen based on the results of the characterization of the test item and worst case considerations regarding the PBT properties (Table 1). On the following pages the different representative structures are only referred to according to the number in column one of Table 1.
Table 1: Representative structures of the UVCB compounds assessed in a weight-of-evidence approach.
No. |
SMILES codes |
1 |
CCCCN(C1CC(C)(C)N(OCCC)C(C)(C)C1)c2nc(nc(n2)N(CCCCCCN(C3CC(C)(C)N(OCCC)C(C)(C)C3)c4nc(nc(n4)N(CCCC)C5CC(C)(C)N(OCCC)C(C)(C)C5)N(CCCC)C6CC(C)(C)N(OCCC)C(C)(C)C6)C7CC(C)(C)N(OCCC)C(C)(C)C7)N(CCCC)C8CC(C)(C)N(OCCC)C(C)(C)C8 |
2 |
CCCCN(C1CC(C)(C)N(OCCC)C(C)(C)C1)c2nc(nc(n2)N(CCCC)C3CC(C)(C)N(OCCC)C(C)(C)C3)N(CCCC)C4CC(C)(C)N(OCCC)C(C)(C)C4 |
3 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c2nc(nc(n2)N(CCCC)C3CC(C)(C)N(OCCC)C(C)(C)C3)N(CCCC)C4CC(C)(C)N(O)C(C)(C)C4 |
Catalogic v5.12.1, CATALOGIC 301 C v10.14 predicted BOD values <20% for the representative components which is in line with the results of the experimental studies. The model’s applicability domain is divided into three subdomains. (1) the parameter domain (logKow, molecular weight and water solubility ranges), (2) the structural fragment domain and (3) the metabolic domain. The main component (#1) was not within the parametric domain whereas the smaller ones (#2and #3) were within the logKow, mol. weight and water solubility ranges of the parametric domain. Around 69% of the fragments of components #1 and #2 were found in correctly predicted training chemicals whereas almost 85% of the fragments of component #3 were found in correctly predicted training chemicals. The rest of the fragments were unknown and not present in the training set. Therefore, none of the components were within the structural domain of the model. However, the requirements of the metabolic domain were fulfilled and each component was in domain. The simulator of metabolism successfully simulated the mineralization. Table 2 lists the percentage of degradability (BOD) and the details of the applicability domain.
Table 2: Results and details on the applicability domain for the representative components.
No. |
BOD |
Parametric domain |
Structural domain |
Metabolic domain |
1 |
17% |
logKow: out Mol. Weight: out Water solubility: in |
Fragments in correctly predicted training chemicals: 68.42% Fragments in non-correctly predicted training chemicals: 0% Fragments not present in the training chemicals: 31.58% |
In domain
The simulator of metabolism successfully simulated the mineralization |
2 |
17% |
logKow: in Mol. Weight: in Water solubility: in |
Fragments in correctly predicted training chemicals: 68.97% Fragments in non-correctly predicted training chemicals: 0% Fragments not present in the training chemicals: 31.03% |
In domain
The simulator of metabolism successfully simulated the mineralization |
3 |
7% |
logKow: in Mol. Weight: in Water solubility: in |
Fragments in correctly predicted training chemicals: 84.62% Fragments in non-correctly predicted training chemicals: 0% Fragments not present in the training chemicals: 15.38% |
In domain
The simulator of metabolism successfully simulated the mineralization |
Although the compounds are not within the overall applicability domain of the model, the results are well in line with the experimental studies and regarded as adequate in a weight-of-evidence approach. None of the components can be regarded as readily biodegradable.
In addition to the prediction of the ready biodegradability the identification of degradation products was performed with the Catalogic 301 C model especially in regard to the PBT assessment. The components are not within the structural subdomain and, in case of component #1, not within the parametric subdomain. However, all components are within the metabolic domain. Therefore, the predicted metabolic pathways are reliable as the underlying metabolic transformations can be applied to the present components/their atom-centered fragments. The model successfully simulated the mineralization. The metabolites were filtered for quantity (≥0.1%) and logKow (≤4 as worst case) and further assessed for their PBT properties. The logKow threshold was set to 4 instead of the relevant screening criterion of 4.5 to avoid borderline cases. The model also predicted the respective BOD for the metabolites. The relevant metabolites are listed in Table 3.
Table 3: Identified metabolites relevant for the subsequent PBT assessment (quantity≥0.1% and logKow≤4). The first column refers to the parent according to Table 1 above.
Parent # |
Quantity [%] |
logKow |
SMILES |
BOD predicted [%] |
1 |
44.77 |
22.77 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
10.30 |
21.30 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCCO)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
20.59 |
21.30 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(CO)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
10.30 |
21.30 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(CO)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
2.89 |
18.60 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(O)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
1.44 |
13.60 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
5 |
1 |
1.44 |
7.88 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
1.44 |
21.89 |
CCCCN(C(CC(C)(C)N)CC(C)(C)O)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
0.72 |
21.89 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C(CC(C)(C)N)CC(C)(C)O)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
2.51 |
21.23 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(C(O)CCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
5 |
1 |
2.51 |
21.97 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3(O)CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
1 |
1.26 |
21.23 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCC(O)N(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
3 |
1
|
1.26 |
21.97 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCCCN(C2CC(C)(C)NC(C)(C)C2)c2nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)nc(N(CCCC)C3CC(C)(C)NC(C)(C)C3)n2)C2(O)CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
2 |
64.44 |
12.05 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
2 |
2.55 |
7.88 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
2 |
1.28 |
11.17 |
CCCCN(C(CC(C)(C)N)CC(C)(C)O)c1nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
2 |
2.22 |
10.51 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(C(O)CCC)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
9 |
2 |
2.22 |
11.25 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2(O)CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
2 |
8.44 |
7.61 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
2 |
16.25 |
8.78 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)NC(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
2 |
0.66 |
6.14 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCCO)C2CC(C)(C)NC(C)(C)C2)n1 |
2 |
2 |
1.29 |
8.32 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCO)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C(O)=O)C2)n1 |
2 |
2 |
0.65 |
8.32 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCCO)C2CC(C)(C)NC(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)NC(C)(C)C2)n1 |
2 |
3 |
64.44 |
11.29 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
1.58 |
7.50 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.79 |
7.12 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(O)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.76 |
10.67 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C(CC(C)(C)NO)CC(C)(C)O)n1 |
1 |
3 |
0.38 |
10.41 |
CCCCN(C(CC(C)(C)N)CC(C)(C)O)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
1.32 |
10.49 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2(O)CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.66 |
10.49 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC)C2(O)CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
1.37 |
9.27 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(NC2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.69 |
9.27 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(NC2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
5.63 |
6.85 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
2.81 |
6.85 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
10.83 |
6.85 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
5.42 |
8.03 |
CCCCN(C1CC(C)(C)NC(C)(C(O)=O)C1)c1nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.21 |
5.03 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.42 |
5.03 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)n1 |
1 |
3 |
0.40 |
5.03 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)n1 |
1 |
3 |
0.40 |
5.03 |
CCCCN(C1CC(C)(C)NC(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.40 |
5.03 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C(O)=O)C2)n1 |
1 |
3 |
0.40 |
6.20 |
CCCCN(C1CC(C)(C)NC(C)(C(O)=O)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)N(O)C(C)(C)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
3 |
0.20 |
6.20 |
CCCCN(C1CC(C)(C)N(O)C(C)(C)C1)c1nc(N(CCCC(O)=O)C2CC(C)(C)NC(C)(C(O)=O)C2)nc(N(CCCC)C2CC(C)(C)N(O)C(C)(C)C2)n1 |
1 |
According to the predicted BOD values, none of the metabolites can be regarded as readily biodegradable. The BOD values are <10%.
In an overall conclusion, the UVCB parent compound cannot be regarded as readily biodegradable. This is supported by the QSAR results of three representative components of the UVCB substance which also revealed degradation rates <20%. However, according to these results a certain degree of primary degradation might be assumed. According to CATALOGIC, the primary half-lives of the representative components is <2d.
The metabolites cannot be regarded as readily biodegradable either. The majority revealed BOD values of 1%. The highest predicted value was only 9%.
Regarding the persistency, the representative parent compounds clearly showed a certain degree of primary degradation. According to CATALOGIC the half-lives are <2d. Considering these results, the parent compounds do not fulfill the criteria for persistency. Especially, the alkylated amino groups are subject to enzyme-catalyzed hydrolytical cleavage. Therefore, the parent compounds of the UVCB substance are not expected to fulfill the persistency criteria.
In a subsequent step, Catalogic was used to identify possible degradation products≥0.1% (and logKow≤4) which are relevant for the PBT assessment. The majority of these metabolites revealed BOD values of only 1%. Therefore, the metabolites are expected to fulfill the persistency criteria.
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