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EC number: 221-573-5 | CAS number: 3147-75-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Non-GLP study, according to OECD guideline 301 B with deviations. Results and performance only briefly reported.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Deviations:
- yes
- Remarks:
- the volume of the test solution was reduced from 3.0 L to 1.5 L. The CO2 formed by biodegradation was absorbed with NaOH and determined on a carbon analyzer. Due to the poor solubility of the test substance in water, an emulsifier was used.
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge: Bacteria collected from activated sludge of the sewage treatment plant of CH-4106 Therwil on 12/06/1989
- Preparation of inoculum for exposure: Preparation was carried out according to the method described in the guideline - Duration of test (contact time):
- 28 d
- Initial conc.:
- 10.2 mg/L
- Based on:
- test mat.
- Initial conc.:
- 21.5 mg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- TEST CONDITIONS
1200 ml of the mineral solution with the inoculum were aerated for 24 hours in the test vessel. In 300 ml mineral solution 0.5 ml Nonylphenol 10EO5PO (solution of 30 mg in 100 ml bidist. water) and 15.3 rsp. 32.3 mg of the test substance were added and homogenized. This solution was given to the test vessels which was immediately connected to the CO2 traps.
- Solubilising agent (type and concentration if used): Emusifier Nonylphenol 10EO5PO
- Test temperature: 20 ±2°C
TEST SYSTEM
- Culturing apparatus: 2 L flasks (dark brown glass) equipped with gas inlet and magnetic stirrer
- Number of culture flasks/concentration: 1
- Method used to create aerobic conditions: Air = 25 ml/min free of carbon dioxid
- Measuring equipment: carbon analyzer
- Details of trap for CO2 and volatile organics if used: Determination of the initial CO2 of the 0.05 N sodium hydroxide and the CO2, absorbed in the absorbers filled with 200 ml 0.05 N sodium hydroxide.
SAMPLING
- Sampling frequency: Determination of CO2 on day 6, 10, 13, 17, 20, 24, 27 and 28
CALCULATIONS
- The biodegradation was calculated on the basis of the theoretical carbon content of the test substance and the cumulative quantities of carbon dioxide determined on the days of measurements. For the calculation the formula given in the guideline was used. - Reference substance:
- aniline
- Remarks:
- 20 mg/L
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 0
- Sampling time:
- 28 d
- Remarks on result:
- other: 10.2 mg test substance/L
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 1
- Sampling time:
- 28 d
- Remarks on result:
- other: 21.5 mg test substance/L
- Results with reference substance:
- 20 mg/L= 80% in 28 days
- 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:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
OASIS Catalogic v5.11.19
2. MODEL (incl. version number)
CATALOGIC 301C v.09.13
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 v5.11.19 BOD 28 days MITI (OECD 301C) v09.13
- 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:
- 1
- Sampling time:
- 28 d
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- parent compound
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- The parent substance is not readily biodegradable. 7 metabolites at a quantity >=0.1% could be identified. According to the predicted BOD and (if available) data from the OECD Toolbox none of these metabolites can be regarded as readily biodegradable. A final conclusion about the degradability/persistency cannot be made.
- 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 and falling into its applicability domain, with adequate and reliable documentation / justification
- Principles of method if other than guideline:
- Prediction of ready biodegradability based on EPI Suite v4.11 BIOWIN v4.10.
- GLP compliance:
- no
- Key result
- Remarks on result:
- other: Ready biodegradability prediction: Substance is not readily biodegradable.
- Key result
- Remarks on result:
- other: Biowin1: Does not biodegrade fast; Biowin2: Does not biodegrade fast; Biowin3: Months; Biowin4: Weeks; Biowin5: Does not biodegrade fast; BIOWIN6: Does not biodegrade fast
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Based on the results of BIOWIN v4.10 prediction the test substance is not readily biodegradable.
- Executive summary:
QPRF: BIOWIN v4.10
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Biodegradability
Dependent variable
Biodegradability
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BIOWIN
Model version
v. 4.10
Reference to QMRF
QMRF: Estimation of Aerobic Biodegradability using BIOWIN v4.10 (EPI Suite v4.11): BIOWIN1 to BIOWIN6 and Ready Biodegradability Prediction
Predicted value (model result)
See “Results and discussion”
Input for prediction
- Chemical structure via CAS number or SMILES
Descriptor values
- Structure fragments
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains (Appendix D, On-Line BIOWIN User’s Guide):
1) Molecular weight
See below (Assessment of estimation domain)
2) Fragments:
See below (Assessment of estimation domain)
3.4
The uncertainty of the prediction
(OECD principle 4)Parameter
BIOWIN model
1
2
3
4
5
6
Total correct
264 / 295
275 / 295
167 / 200
165 / 200
485 / 589
488 / 589
% correct, total
89.5
93.2
83.5
82.5
82.3
82.9
% correct, fast
97.3 (181 / 186)
97.3 (181 / 186)
93.5 (101 / 108)
84.9 (101 / 119)
79.1 (201 / 254)
80.3 (204 / 254)
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The chemical structure influences the biodegradability of the substance. Therefore, chemical fragments were selected having a potential effect on biodegradability. In order to be able to predict the biodegradability probability of substances without these specific fragments, the molecular weight was integrated into the models.
References
- US EPA (2012). On-Line BIOWIN User’s Guide.
Assessment of estimation domain (molecular weight, fragments):
Model:
BIOWIN v4.10
Substance:
2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)phenol
CAS-#:
3147-75-9
SMILES:
c32c(cccc3)nn(c1c(O)ccc(C(C)(C)CC(C)(C)C)c1)n2
Molecular weight (g/mol):
323.44
AppendixD - Fragment Coefficients for Biodegradation Models
BIOWIN1 and BIOWIN2: Linear / Non-Linear Biodegradability
Fragment description
Coefficient
Training set fragment count
No. of instances
of each bond
found for the
current substanceLinear
Non-linear
Min
Max
No. of compounds in training set containing the fragment
Aromatic alcohol [-OH]
0.11581
0.9086
-
3
46
1
Carbon with 4 single bonds & no hydrogens
-0.18393
-1.7232
-
2
9
2
Molecular Weight
---
---
31.06
697.7
in range
BIOWIN3 and BIOWIN4: Ultimate / Primary biodegradability
Fragment description
Coefficient
Training set fragment count
No. of instances
of each bond
found for the
current substanceUltimate
Primary
Min
Max
No. of compounds in training set containing the fragment
Aromatic alcohol [-OH]
0.05638
0.03969
-
3
21
1
Carbon with 4 single bonds & no hydrogens
-0.21212
-0.15344
-
3
32
2
Molecular Weight
---
---
53.06
697.65
-
in range
BIOWIN5 and BIOWIN6: MITI Biodegradability Coefficients (Linear / Non-Linear)
Fragment description
Coefficient
Training set fragment count
No. of instances
of each bond
found for the
current substanceLinear
Non-Linear
Min
Max
No. of compounds in training set containing the fragment
Aromatic alcohol [-OH]
0.064226
0.48842336
-
2
65
1
Carbon with 4 single bonds & no hydrogens
0.067617
0.39898879
-
9
53
2
Aromatic-H
0.008218
0.12014128
-
15
302
7
Methyl [-CH3]
0.000411
0.01942827
-
9
295
5
-CH2- [linear]
0.049416
0.42949426
-
51
214
1
Molecular Weight
---
---
30.02
959.2
-
in range
BIOWIN 7: Anaerobic Biodegradation Coefficients
Fragment description
Coefficient
Min
Max
No. of compounds in training set containing the fragment
No. of instances
of each bond
found for the
current substanceAromatic alcohol [-OH]
0.080722447
---
-
3
45
1
Carbon with 4 single bonds & no hydrogens
-0.334230083
---
-
3
5
2
Aromatic-H
-0.095430138
---
-
13
94
7
Methyl [-CH3]
-0.079572183
---
-
4
86
5*
-CH2- [cyclic]
-0.120013553
---
-
4
2
1
Molecular Weight
---
---
46.07
885.46
in range
*Fragment exceeded the maximum number of instances as listed in Appendix D
Referenceopen allclose all
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = 2m 28d
Ultimate Half Life = 6y 10m 19d
- Predicted value (model result): O2 -consumption (BOD) = 0.01 ± 9.19E-3
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.09.13 implemented in OASIS Catalogic v5.11.19)
|
BIOWIN (v4.10) Program Results:
==============================
SMILES : c32c(cccc3)nn(c1c(O)ccc(C(C)(C)CC(C)(C)C)c1)n2
MOL FOR: C20 H25 N3 O1
MOL WT : 323.44
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Does Not Biodegrade Fast
Biowin2 (Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin3 (Ultimate Biodegradation Timeframe): Months
Biowin4 (Primary Biodegradation Timeframe): Weeks
Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
TYPE |
NUM |
Biowin1 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aromatic alcohol [-OH] |
0.1158 |
0.1158 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-0.1839 |
-0.3679 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.1540 |
Const |
* |
Equation Constant |
|
0.7475 |
RESULT |
Biowin1 (Linear Biodeg Probability)
|
0.3415 |
TYPE |
NUM |
Biowin2 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aromatic alcohol [-OH] |
0.9086 |
0.9086 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-1.7232 |
-3.4464 |
MolWt |
* |
Molecular Weight Parameter |
|
-4.5929 |
RESULT |
Biowin2 (Non-Linear Biodeg Probability)
|
0.0160 |
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
TYPE |
NUM |
Biowin3 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aromatic alcohol [-OH] |
0.0564 |
0.0564 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-0.2121 |
-0.4242 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.7148 |
Const |
* |
Equation Constant |
|
3.1992 |
RESULT |
Biowin3 (Survey Model - Ultimate Biodeg) |
2.1165 |
TYPE |
NUM |
Biowin4 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aromatic alcohol [-OH] |
0.0397 |
0.0397 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
-0.1534 |
-0.3069 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.4666 |
Const |
* |
Equation Constant |
|
3.8477 |
RESULT |
Biowin4 (Survey Model - Primary Biodeg) |
3.1139 |
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
TYPE |
NUM |
Biowin5 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aromatic alcohol [-OH] |
0.0642 |
0.0642 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
0.0676 |
0.1352 |
Frag |
7 |
Aromatic-H |
0.0082 |
0.0575 |
Frag |
5 |
Methyl [-CH3] |
0.0004 |
0.0021 |
Frag |
1 |
-CH2- [linear] |
0.0494 |
0.0494 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.9622 |
Const |
* |
Equation Constant |
|
0.7121 |
RESULT |
Biowin5 (MITI Linear Biodeg Probability) |
0.0584 |
TYPE |
NUM |
Biowin6 FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Aromatic alcohol [-OH] |
0.4884 |
0.4884 |
Frag |
2 |
Carbon with 4 single bonds & no hydrogens |
0.3990 |
0.7980 |
Frag |
7 |
Aromatic-H |
0.1201 |
0.8410 |
Frag |
5 |
Methyl [-CH3] |
0.0194 |
0.0971 |
Frag |
1 |
-CH2- [linear] |
0.4295 |
0.4295 |
MolWt |
* |
Molecular Weight Parameter |
|
-9.3374 |
RESULT |
Biowin6 (MITI Non-Linear Biodeg Probability) |
0.0154 |
Ready Biodegradability Prediction: (YES or NO)
----------------------------------------------
Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. "days", "days to weeks", or "weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable). This method is based on application of Bayesian analysis to ready biodegradation data (see Help). Biowin5 and 6 also predict ready biodegradability, but for degradation in the OECD301C test only; using data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database.
Description of key information
The parent compound and relevant metabolites are not readily biodegradable (OECD criteria).
Key value for chemical safety assessment
Additional information
The ready biodegradability of the test item was assessed over a 28 day period by the modified Sturm test (OECD 301B). The nominal test concentrations were 10.2 and 21.5 mg a.s./L. The test material attained up to 0 and 1 % biodegradation after 28 days whereas the positive control substance (Aniline) was 80 % degraded 28 days. These results indicate that the test item cannot be classified readily biodegradable under conditions of the test.
Furthermore, the degradability of the substance was assessed with different QSAR estimation tools to (1) elucidate its ready biodegradability and (2) identify possible degradation products. The ready biodegradability was assessed with the following QSAR estimation tools:
- US EPA’s EPISuite estimation program v4.11, Biowin v4.10
- Ready biodegradability model IRFMN v1.0.9 integrated in the Vega in silico platform v1.1.3.
- Catalogic v5.11.19, Catalogic 301 C v09.13
Catalogic was further used to identify possible degradation products.
According to the US EPA’s EPISuite v4.11, Biowin v4.10 estimation program the substance is not readily biodegradable. The experimentally derived logKow of 6.8 and the water solubility of 0.002 mg/L have been used as input parameter for the modelling. The molecular weight of the substance is within the applicability domain of the model. However, the substance exceeded the maximum number of instances of each bond in the Biowin 7submodel by 1 instance (methyl [-CH3]: 5 instances instead of 4). This exceedance is not regarded as relevant for the general outcome of the model (not readily biodegradable) especially as only the Biowin 7 submodel is affected which predict the anaerobic degradation. Thus, the reliability of the prediction is regarded as high.
The Vega IRFMN v1.0.9 model predicted the substance as “possible readily biodegradable”. However, the reliability was low. Only moderately similar compound with known experimental value in the training set have been found, the accuracy of the prediction for similar molecules found in the training set is not optimal, a prominent number of atom centered fragments of the compound have not been found in the compound of the training set or are rare fragments. Due to these limitations and the fact that the experimental study (OECD 301 B) revealed that the compound is not readily biodegradable the prediction of the model was discarded and not used as supporting information.
Catalogic v5.11.19, Catalogic 301 C v09.13 predicted a BOD of 1%. The model’s applicability domain is divided into three subdomains. (1) the parameter domain, (2) the structural fragment domain and (3) the metabolic domain. The substance is within the logKow, molecular weight and water solubility ranges of the parameter domain. However, only 64.29% of the fragments of the compound were found in correctly predicted training set chemicals. The remaining 35.71% of the fragments were unknown and not present in the training set chemicals. Thus, the compound is outside of the structural fragments domain. The third subdomain – the metabolic domain – investigates if the compound can be successfully mineralized. The substance is within the metabolic domain. In summary, the substance is not within the total domain of the model, however, the prediction is regarded as reliable. Especially as available experimental data on the degradability – OECD TG 301 B, 0 to 1% degradation – confirm the predicted result of 1%.
In conclusion, the compound is clearly regarded as not readily biodegradable (by OECD criteria).
In addition to the prediction of the ready biodegradability the identification of degradation products was performed with the Catalogic 301 C model especially in regards to the PBT assessment. As mentioned above, the prediction of the model is regarded as suitable. Furthermore, the predicted metabolic pathways are regarded as reliable as the underlying metabolic transformations can be applied to the present substance/its atom-centered fragments and especially because the substance was within the metabolic domain of the model. The model predicted 7 metabolites at a relevant quantity≥0.1% after 28d (Table 1). In addition to the identification of the metabolites Catalogic 301 C also predicted the BOD. Additionally, for metabolites≥0.1% the OECD QSAR Toolbox v3.4 was used to identify available experimental data to conclude on the degradability of the metabolites beyond their predicted degradation value. The information is also listed in Table 1.
Table 1: Metabolites at a quantity≥0.1% after 28d and further information about the distribution (logKow) and the degradability (data from the OECD QSAR Toolbox).
Quantity [%] |
LogKow |
Smiles |
BOD predicted [%]* |
Remarks |
Data from OECD QSAR Toolbox** |
80.09 |
5.7498 |
CC(C)(C)CC(C)(C)c1ccc(O)c(N2Nc3ccccc3N2)c1 |
1 |
parent |
not readily biodegradable |
2.331 |
5.2696 |
CC(C)(C)CC(C)(C)c1cc(O)c(O)c(N2Nc3ccccc3N2)c1 |
2 |
metabolite |
no data available |
0.1625 |
4.7718 |
CC(C)(C)CC(C)(C)c1ccc(O)c(N(N)Nc2ccccc2O)c1 |
1 |
metabolite |
no data available |
12.51 |
4.513 |
CC(C)(CC(C)(C)c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O |
0 |
metabolite |
no data available |
2.9 |
4.1468 |
CC(C)(C)CC(C)(c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O |
1 |
metabolite |
no data available |
0.3858 |
3.8048 |
CC(C)(CC(C)(C)CO)c1cc(O)c(O)c(N2Nc3ccccc3N2)c1 |
3 |
metabolite |
no data available |
0.4705 |
3.0482 |
CC(C)(CC(C)(CO)C(O)=O)c1ccc(O)c(N2Nc3ccccc3N2)c1 |
0 |
metabolite |
no data available |
0.9238 |
2.3235 |
CC(C)(CC(C)(c1ccc(O)c(N2Nc3ccccc3N2)c1)C(O)=O)C(O)=O |
0 |
metabolite |
no data available |
*Catalogic v5.11.19, Catalogic 301 C v09.13
**Information on the degradability were derived from the OECD QSAR Toolbox v3.4 including the following databases: (1) Biodegradation in soil OASIS, (2) Biodegradation NITE, (3) ECHA CHEM, and (4) ECOTOX.
For the seven metabolites there were no data in the OECD QSAR Toolbox available (excluding the parent compound). Therefore only the predicted BOD values are available. According to these values from Catalogic none of the metabolites can be regarded as readily biodegradable showing BOD values of <10%.
In an overall conclusion, the parent compound cannot be regarded as readily biodegradable. This is supported by two QSAR models which also classified the compound as not biodegradable. The experimental study according to OECD TG 301 B revealed a degradation rate of 0 to 1% and Catalogic 301 C v09.13 revealed a BOD of 1%. According to these results the parent compound is rather recalcitrant and (if at all) only a very low degree of primary degradation is expected. This assumption is supported by the amount of metabolites as only 7 metabolites in relevant quantities≥0.1% (relevant for the PBT assessment) could be derived by Catalogic. For none of these metabolites experimental data in the OECD QSAR Toolbox could be found and only the predicted values from Catalogic 301 C v09.13 are available. The metabolites showed BOD values less than 10%. A concluding assessment about the persistency cannot be made. Therefore, these metabolites are regarded as persistent in the environment.
The QSAR predictions have been conducted in compliance with Regulation (EC) No 1907/2006:
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. Furthermore, according to Article 25 of the same Regulation testing on vertebrate animals shall be undertaken only as a last resort.
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 CAS 3147-75-9 (Q)SAR results were used for aerobic biodegradability in water.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.
Therefore, further experimental studies on aerobic biodegradability in water are not provided.
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