Reaction products of N6,N6'-hexane-1,6-diylbis[N2,N4-dibutyl-N2,N4,N6-tris(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,5-triazine-2,4,6-triamine] and allylbromide, subsequently reacted with ethaneperoxoic acid, hydrogenated

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
According to Annex XI of Regulation (EC) No. 1907/2006 the standard testing regime set out in Annexes VII to X can be adapted. For the present substance the degradability of the UVCB compounds was assessed combining several lines of evidence including experimental data and QSAR predictions. According to these results the compound cannot be regarded as readily biodegradable. The metabolites were identified with QSAR methods. The representative components of the UVCB substance were within the metabolic domain of the model. None of the relevant metabolites had significant degradation rates. The vast majority of the metaoblites had BOD values of 1%. Therefore, further simulation studies are not deemed scientifically necessary as they would not reveal any further information. Furthermore, as the substance is a complex UVCB compound with highly adsorptive components, testing is technically not possible. This is also in line with Annex XI of Regulation (EC) No. 1907/2006.

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

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

Cross-reference 2

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

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.

Cross-reference 3

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

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

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

 

 

 

 

 

Interpretation of results:

not readily biodegradable

Remarks:

parent substance

Conclusions:

The substance is not readily biodegradable.

Cross-reference 4

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

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

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

 

 

 

 

 

Interpretation of results:

not readily biodegradable

Remarks:

parent substance

Conclusions:

The substance is not readily biodegradable.

Cross-reference 5

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

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

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

 

 

 

 

 

Interpretation of results:

not readily biodegradable

Remarks:

parent substance

Conclusions:

The substance is not readily biodegradable.

Cross-reference 6

Reason / purpose for cross-reference:

data waiving: supporting information