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EC number: 402-860-6 | CAS number: 110553-27-0 CG 25-1320; IRGANOX 1520; TK 12229/1
Environmental fate & pathways
Biodegradation in soil
Administrative data
- Endpoint:
- biodegradation in soil: simulation testing
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- other:
- Justification for type of information:
- JUSTIFICATION FOR DATA WAIVING
see attached justification
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- biodegradation in water: sediment simulation testing
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 23 Oct. 2019 to 04 Mar. 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 308 (Aerobic and Anaerobic Transformation in Aquatic Sediment Systems)
- GLP compliance:
- yes (incl. QA statement)
- Specific details on test material used for the study:
- Name of test substance: 14C-2-METHYL-4,6-BIS-(OCTYLTHIOMETHYL)-PHENOL
Label: phenyl-ring-U-C14
Test substance No.: 19/0487-1
Batch identification: 1279-1101
CAS No.: 110553-27-0
Chemical Purity: 90.2%
Radio chemical purity: 97.1%
Homogeneity: Homogeneous - Radiolabelling:
- yes
- Remarks:
- IUPAC name: [phenyl-U-14C]2-methyl-4,6-bis-(octylthiomethyl)-phenol
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- natural water / sediment: freshwater
- Details on source and properties of surface water:
- Origin water/sediment system 1
Stream named “Ranschgraben” west from the city of Schifferstadt 67105, near the federal road L 532 surrounded by a forest.
The sediment smelled slightly mouldy and appeared grey/brown. The water was colourless, but slightly cloudy and without odour (GPS coordinate 49.403873/8.403778).
Sampling Temperature: 12.7 °C
pH: 7.6
Oxygen: 8.6 mg/L
TOC: 4.3 mg/L
Origin water/sediment system 2
Side arm of the river Rhein named “Berghäuser Altrhein” south from the city of Speyer 67346, near
the industrial park south surrounded by a forest. The sediment smelled neutral and appeared
grey/brown. The water was clear and colourless and without any particular odour (GPS coordinate 49.286198/8.470213).
Sampling Temperature: 15.2 °C
pH: 8.1
Oxygen: 9.1 mg/L
TOC: 2.3 mg/L - Details on source and properties of sediment:
- Test system 1 has a clay and silt content of 0.56% and test system 2 has 55.0% with a difference of 54.4% between each other.
TOC of sediment in test system 1 is 0.1% and of TS2 is 2.3%. Both
sediments differ in TOC by 2.2%.
Depth of sediment collection:
10 cm for test system 1 and 8 cm for test system 2. - Duration of test (contact time):
- 100 d
- Initial conc.:
- 282 µg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- radiochem. meas.
- Details on study design:
- Selection of the water/sediment system:
Two different water/sediments combinations according to OECD 308 and Commission Regulation (EC) No 440/2008-C.24.
The water phase of the test systems was checked for the contamination of test substance. No presence was detected, and the results are present in the analytical report (see appendix 2, section 5.3). Therefore, it is assumed that the natural water/sediment systems used in this test were not contaminated with the test substance within the last 4 years.
Number of water/sediment systems: 2
TOC of the sediments at arrival in the laboratory:
First water/sediment system “Ranschgraben”:
Sediment: TOC = 0.1 g/100 g corresponding to 0.1% TOC
Second water/sediment system “Berghäuser Altrhein”:
Sediment: TOC = 2.3/100 g corresponding to 2.3% TOC
The difference in TOC content of the two water/sediment blends was 2.2% (2.3 % to 0.1 %) which is >2% mentioned in the guideline.
Texture:
Water/sediment system 1: Coarse texture with a clay and silt content of 0.56% (< 50 μm fraction).
Water/sediment system 2: Fine texture with clay and silt content of 55.0% (< 50 μm fraction).
Difference in texture of the sediments: 54.4% (55.0 % to 0.56 %). The difference in clay and silt content of the two water/sediment systems was > 20 %.
Dry matter content of the sediments at arrival in the laboratory:
Sediment 1 of TS1 has 83.2 g DM per 100g wet weight (mean value of 83.8%/82.5%) and sediment 2 from TS2 contained 57.9 g DM per 100g wet weight (mean value of 59.1%/56.6%).
Test vessels:
Standard cylindrical reagent bottles of 1L volume from Schott, narrow necked with standard ground socket (NS 29/32), material glass soda glass, outer diameter ~ 9.6 cm and 12 cm height.
Test duration: 100 days
Number of replicates (test item assays) per water/sediment system and sampling day: 2
Number of replicates (control assays) per water/sediment system: 2
Sampling times: 8
Number of test vessels: 24 vessels per water/sediment system:
Among this, 16 test vessels (TA) for regular sampling and 2 test vessels for water sampling for dissipation measurement (TAA) with test substance assays. Furthermore, 2 control assays (CA) and 2 inhibition assays (IC) and 2 solvent control assays (CAS)
Water volume of water/sediment system 1 in test vessels: Approx. 499 mL
Mass of sediment water/sediment system 1 in test vessels:
Approx. 222 g Dw, equivalent to approx. 267 g wet sediment (83.2% DM)
Thickness of water: water/sediment system 1 in test vessels: Approx. 6.3 cm
Thickness of wet sediment: water/sediment system 1 in test vessels: Approx. 2.3 cm
Volume ratio in the test vessels of water to sediment in the test vessels of the water/sediment system 1: Approx. 3:1
Water volume of water/sediment system 2 in test vessels: Approx. 499 mL
Mass of sediment water/sediment system 2 in test vessels:
Approx. 159 g Dw, equivalent to approx. 275 g wet sediment (65.8% DM)
Thickness of water in water/sediment system 2 in test vessels: Approx. 6.5 cm
Thickness of wet sediment water/sediment system 2 in test vessels: Approx. 2.5 cm
Volume ratio in the test vessels of water to sediment in the test vessels of the water/sediment system 2: Approx. 3:1
Gas flow-through: Gas flow was checked daily from the start of the experimental phase (including the acclimatization and exposure phase).
Way of ventilation: Bubbling in the water layer with 3 bubbles/second
Air supply: Moistened pressurized air
Stirring of the water phases: No stirring
Test temperature: Temperature in incubation room was ranged between 20.7 to 22.0°C (mean value 21.4 °C) during the experimental exposure
Measurement of the test temperature: 16 times during the exposure
Illumination: None, incubation in the dark.
Application of the test substance to the test vessels:
With a pipette from the acetone stock solution
Absorption liquids: 2x100 mL 1 M sodium hydroxide, 50 mL ethylene glycol and 50 mL of 0.1 M sulfuric acid
Extraction method of sediment phase: 3 times x 100 mL methanol, wet/ASE extraction with hexane at room temp., ASE extraction with acetonitrile/H2O/formic acid mixture (98:1:1%, volume by volume), alkaline extraction for humic matter. At some sampling points, ultrasonic hexane extraction was conducted, but this additional step did not recover any radioactivity.
Extraction method of water phase: 3 times x 50 mL chloroform
Test set-up: Preparation of test vessels
The water/sediment test was performed in 1 L incubation bottles. In total, 48 test vessels were used for this study, with each water/sediment system having 16 test vessels set up for measuring the aerobic transformation of test substance (TA), 2 test vessels for measuring the toxic or inhibition effects of the test substance on the microbial activity (inhibition assays, IA) and 2 control assays without test item (CA) were prepared for this test. Two additional control assays with the solvent (CAS, same solvent volume that was used to apply the test substance) were prepared to measure adverse effects of solvent on the microbial activity of the test system. Furthermore, two additional test assays (TAA) were set up with test item, only for water phase sampling on additional sampling points. These were sacrificed together with the other assays only at the termination point.
After filling the test vessels with sediment and water phase, the bottles were closed with a screw cap tube attached with a gas inlet tube. The inlet tubes of the test vessels were then connected with the air system that supplied air and incubated in a laboratory room 22 ± 2°C under temperature control in the dark. The test systems were further allowed to equilibrate for 27 days (acclimatization) under test conditions. During the acclimatization phase and the exposure, measurement of the physico-chemical parameters was performed in only one of the control assays, CA1 for TS1 and CA3 for TS2. For further details of parameters measured during different experimental phases, refer to section 3.3.2 until section 3.3.5. On the last day of exposure, both replicates of controls were used for the measurement of the test system parameters. Inhibition assays IC1 to IC4, and solvent control assays CAS1 to CAS4 were sampled only on Day 100 for measuring the microbial parameters.
After the acclimatization phase, the test bottles were connected serially to 4x 250 mL absorption flasks filled with absorption liquids. The first and second trap directly in contact with the test vessel were filled with 100 mL 1 M sodium hydroxide solution for the adsorption of carbon dioxide from biodegradation processes. Third trap consists of 50 mL ethylene glycol to absorb volatile organic substances, and the last flask was filled with 50 mL 0.1 M sulphuric acid for volatile alkali substances.
Addition of test substance to the test vessels
After the acclimatization phase, the test vessels were detached from the air supply and added with aliquots of 432 µL of the test substance stock solution directly into the water phase to achieve a nominal amount of 141 µg per test vessels (except in control vessels and in solvent controls). The amount of test substance per test vessel was calculated for 500 mL water volume. Then the test vessels were connected with the air supply system again and incubated at the specified temperature under dark conditions.
At Day 0 (after addition of the test substance to the test vessel), Day 2, Day 8, Day 22, Day 49, Day 63, Day 85 and at the end of exposure (Day 100), two replicates of test vessels with the test substance of each water/sediment system were processed up as follows. The activity of the water phases, different extracts from the below extraction procedures, wash fractions and absorption liquids were measured by LSC. Density of all liquid and solvent phases that were used is considered while converting corresponding sample aliquots into mass for calculation.
Sampling from 2 additional test assays (TAA) of each test system with test item, only for water phase sampling: Sampling times were 0 hr, 3hrs, Day 1, Day 2, Day 3, Day 4, Day 7, Day 8. These additional test assays were meant for understanding the dissipation profile of test substance from water into sediment and therefore were not sacrificed together with the other assays on Day 100. - Compartment:
- natural water / sediment
- Sampling date:
- 2020
- % Total extractable:
- >= 4.6 - <= 5.7
- % Non extractable:
- >= 53.7 - <= 54.2
- % CO2:
- >= 17.9 - <= 19.2
- % Other volatiles:
- 0
- % Recovery:
- 82
- St. dev.:
- 3
- Remarks on result:
- other: TS 2 (Berghäuser Altrhein)
- Compartment:
- natural water / sediment
- Sampling date:
- 2020
- % Total extractable:
- >= 3.5 - <= 4.1
- % Non extractable:
- >= 39.9 - <= 41.4
- % CO2:
- >= 43.5 - <= 44.4
- % Other volatiles:
- 0
- % Recovery:
- 94.8
- St. dev.:
- 0.6
- Remarks on result:
- other: TS1 (Ranschgraben)
- Parent/product:
- parent
- Compartment:
- total system
- Key result
- % Degr.:
- >= 17.9 - <= 19.2
- St. dev.:
- 0.9
- Parameter:
- radiochem. meas.
- Sampling date:
- 2020
- Sampling time:
- 100 d
- Remarks on result:
- other: TS 2 (Berghäuser Altrhein)
- Parent/product:
- parent
- Compartment:
- total system
- Key result
- % Degr.:
- >= 43.5 - <= 44.4
- St. dev.:
- 0.6
- Parameter:
- radiochem. meas.
- Sampling date:
- 2020
- Sampling time:
- 100 d
- Remarks on result:
- other: TS 1 (Ranschgraben)
- Key result
- Compartment:
- sediment
- Temp.:
- 20 °C
- Remarks on result:
- other: No test substance found in the sediment of TS 2
- Key result
- Compartment:
- sediment
- Temp.:
- 20 °C
- Remarks on result:
- other: No test substance found in the sediment of TS 1
- Key result
- Compartment:
- water
- DT50:
- 0.43 d
- Type:
- (pseudo-)first order (= half-life)
- Temp.:
- 20 °C
- Remarks on result:
- other: Test System 2
- Key result
- Compartment:
- water
- DT50:
- 0.33 d
- Type:
- (pseudo-)first order (= half-life)
- Temp.:
- 20 °C
- Remarks on result:
- other: Test System 1
- Transformation products:
- not specified
- Remarks:
- Not specified in this table since a total of 33 unknown metabolites which exceeds 0.1% TAR were found in the water and or sediment phase and 20 were subjected to structural characterisation (please see Appendix 2, Amendment 2 to attached full report).
- No.:
- #1
- Details on transformation products:
- A total of 33 unknown metabolites which exceeds 0.1% TAR were found in the water and or sediment phase of both TS1 and TS2 and 20 were subjected to structural characterisation (see Appendix 2, Amendment 2 to the report, Summary). Out of these, 7 main/major (in at least one sample ≥10% TAR), 15 minor (≥1.0% w/w and in all samples <10 % TAR), and 11 trace (in all samples <1.0% TAR) metabolites were identified during the experimental exposure.
For details please find the attached report Appendix II, Amendment 2 to the report. - Evaporation of parent compound:
- no
- Volatile metabolites:
- no
- Remarks:
- Formation of organic or inorganic volatile were absent during the exposure.
- Validity criteria:
- The limit of detection (LOD) of the method of analysis should be at least 0.01 mg/kg in water or sediment (as test substance) or if this value is lower 1% of the inserted amount of the test item.
- Observed value:
- For radio-HPLC, the LOQ was 0.028 µg/mL and LOQ was 0.0093 µg/mL which is less than 0.01 µg/mL (= 0.01 mg/L of water) and therefore the requirement is fulfilled.
- Validity criteria fulfilled:
- yes
- Validity criteria:
- Mass balance
- Observed value:
- The mass balance in TS1 and TS2 on Day 0 lies within a range of 90-110% TAR as mentioned in the OECD 308 guideline, respectively 96.7% and 95.5%.
- Validity criteria fulfilled:
- yes
- Remarks:
- Mass balance (%TAR) ranged between 84.9% and 96.7% TAR in TS1 “Ranschgraben” during exposure period except on Day 85 where 70.0% recovery was found and in TS2 “Berghäuser Altrhein” between 80-90% except on day 0 and on Day 8.
- Validity criteria:
- Repeatability and sensitivity of the method of analysis
- Observed value:
- Duplicate analysis performed. Stability test: There was no significant change in the composition of the samples after storing for 6 days at room temperature.
- Validity criteria fulfilled:
- yes
- Remarks:
- The reproducibility of the radio-HPLC analysis: 10 Bq/injection (n=10) and the standard deviation between the 10 samples was found to be 4.18%
- Conclusions:
- The results of the study showed that the behaviour of 14C-2-METHYL-4,6-BIS- (OCTYLTHIOMETHYL)-PHENOL in the water/sediment systems is characterized by moderate degradation in water phase and sediment compartment.
Mass balance: Sum of the activity in the water phase, trapped 14CO2 in 1 M NaOH and organic volatiles in ethylene glycol traps and inorganic other volatiles in H2SO4 traps, sediment wet extracts, soil residue on combustion and washed fractions. The mass balance in both systems TS1 and TS2 on the first day of exposure (Day 0) lies within a range of 90-110% TAR, respectively 96.7% and 95.5%. Recovery at Day 0 ranged from 95.4% to 97.9% (single values) and in TS2 from 94.3% to 96.7% (single values). An average of 90.6% TAR recovery in TS1 was observed (after removing the outlier on Day 85 in TA14 from the calculation where a 60% recovery due to a significant 14CO2 loss). In TS2, on the other hand an average of 86.5% TAR recovery was observed after excluding the outlier on Day 8 (TA21) from the calculation where only 69.3% was recovered due to possible low substance application.
Dissipation: A distinct and continuous decrease of the activity in the water phase and an increase in sediment bound activity during the whole exposure period was observed in both water/sediment systems. The dissipation in TS2 was very faster and by Day 22, only 13.1%TAR was remaining in the water phase. In the system TS1, it took around 49 days to decrease the radioactivity to 12.8% TAR in contrary to Day 22 in TS2.
Volatiles 14CO2: Carbon dioxide evolution steadily increased from both test systems throughout the incubation. Mean 14CO2 evolved at end of study in Ranschgraben was 44.0% (44.4% max at Day 100; replicate 2) and Berghäuser Altrhein was 18.6% (19.2% max at Day 100; replicate 1).
Other volatiles: No organic or other inorganic volatile compounds were evolved throughout incubation (< 0.0% of applied activity in both test systems).
Extractable and bound residues: Extractable residues in sediment declined with time in both test systems which is the sum of % TAR obtained in all solvent extractions. Recovery at Day 0 was 4% and 1.3% (mean) in TS1 and TS2 respectively and correspondingly the mean total extractable residues at the end of study was 6.7% and 10.6%.
Bound residues: Bound residues (NER, after total combustion) increased throughout the incubation period in both systems and reached maximum around 49.6% in TS1 and 62.4% in TS2, which is the radioactivity in the sediment measured by total combustion after the wet extraction using methanol. However, by the end of exposure, around 8-10% decrease from these peak values in the bound residues were observed in both TS1 and TS2.
Mean bound residues at day 0 in Ranschgraben: 1.4%; Berghäuser Altrhein: 1.5%
Mean bound residues at end of study Ranschgraben: 40.7% (49.6% max at Day 63); Berghäuser Altrhein: 50.4% (62.4% max at Day 49)
Degradation of parent led to speciation of the bound activity into fulvic acids (14.1%), humic acids (5.5%), and non-soluble humins (8.2%) in TS1 as mean values on Day 100. In the TS2, the major activity was found in humins (27.7%) and fulvic acids (6.4%), and minor activity was found in humic acids (5.5%).
The biomass and the other parameters measured in the control at the end of exposure showed that the systems were stable and active during the exposure time. No inhibition effect to microorganism in the test vessels were found in the inhibition test vessels.
Based on these results, degradation half-lives (DegT50/90) for the whole system in TS1 and TS2, the dissipation half-lives DT50 and DT90 of parent and metabolites in whole system, water and sediment were calculated without a GLP status using CAKE. Dissipation half-lives of parent (P-I level) and major metabolites such as Met 1.7 min, Met 2.2 min, Met 2.78 min, Met 6.6 min, Met 10.18 min, Met 16.5 min and minor metabolite at Met 5.8 min at M-I level were assessed and a summary of best fit (indicated in bold font) with DT50 and DT90 given in Table 9. For the rest of metabolites, kinetics assessments were not performed due to not enough data points or due to the absence in the compartments. Details of the results are present in 4.8.2. The DegT50/90 values in whole system for parent and metabolites such as Met 1.7 min (C1), Met 2.78 min (B1), and Met 16.5 min (A1), Met 10.18 min (A2), Met 6.6 min (B2), and Met 5.8 min (A3) at P-I level were calculated by SFO model and the results are given in Table 9. Best fits are indicated in bold font.
Level P-I for parent and M-I for metabolites: Summary of best-fit DT50 and DT90 values for parent substance and selected metabolites
Test System 1 | Compartment | Kinetic | chi² error [%] | DT50 [d] | DT90 [d] |
Parent | water | SFO | 0.0161 | 0.33 | 1.1 |
sediment | Not observed in sediment | ||||
whole system | SFO | 0.0161 | 0.33 | 1.1 | |
Met 1.7 min
| water | FOMC¥ | nd | 1.28 | 4.92 |
sediment | FOMC | 17** | 21.9 | 81.7 | |
whole system | FOMC | 17** | 21.9 | 81.7 | |
Met 2.2 min
| water | Not determined in water phase | |||
sediment | FOMC | 3.86 | 7.63 | 25.3 | |
whole system | FOMC | 3.86 | 7.63 | 25.3 | |
Met 2.78 min | water | FOMC¥ | nd | 1.21 | 4.67 |
sediment | FOMC | 6.45 | 4.88 | >10000 h | |
whole system | FOMC | 2.02 | <0.1 | 3.36 | |
Met 5.8 min
| water | FOMC¥ | nd | 0.72 | 3.28 |
sediment | FOMC¥ | 9.06 | 39.6 | 133.8 | |
whole system | FOMC¥ | 19.3** | <0.1 | 31.0 | |
Met 6.6 min | water | not observed in in water phase except on day 0 | |||
sediment | FOMC | 5.08 | 14.9 | 56.3 | |
whole system | FOMC | 5.08 | 14.9 | 56.3 | |
Met 10.18 min
| water | FOMC¥ | nd | 2.03 | 8.83 |
sediment | FOMC | kinetic evaluation not possible; insufficient data | |||
whole system | FOMC¥ | nd | 1.49 | 6.92 | |
Met 16.5 min | water | DFOP¥ | nd | 0.39 | 2.25 |
sediment | not observed in in sediment except on day 2
| ||||
whole system | DFOP¥ | nd | 0.40 | 2.25 | |
¥t test failed or statistics missing due to insufficient data
nd: not determined due to insufficient data
** chi² error test failed with error levels of >15%, but visually good fit
Test System 2 | Compartment | Kinetic | chi² error [%] | DT50 [d] | DT90 [d] |
Parent | water | SFO | 0.492 | 0.43 | 1.40 |
sediment | Not observed in sediment | ||||
whole system | SFO | 0.492 | 0.43 | 1.40 | |
Met 1.7 min
| water | FOMC¥ | nd | 1.15 | 4.33 |
sediment | FOMC | 5.58 | <0.1 | >10000 h | |
whole system | FOMC¥ | 9.48 | 33.2 | 110.8 | |
Met 2.2 min
| water | Not observed in in water phase | |||
sediment | FOMC¥ | nd | 5.71 | 19.0 | |
whole system | FOMC¥ | nd | 5.71 | 19.0 | |
Met 2.78 min | water | FOMC¥ | nd | 1.27 | 4.75 |
sediment | DFOP¥ | nd | 0.68 | >10000 h§ | |
whole system | DFOP¥ | 15.2** | 0.27 | 1.16 | |
Met 5.8 min
| water | FOMC¥ | nd | 1.15 | 4.58 |
sediment | No good fits found | ||||
whole system | FOMC¥ | 24.5** | <0.1 | >10000 h | |
Met 6.6 min | water | Not observed in in water phase | |||
sediment | FOMC¥ | 22.9** | 96.7 | 375.8 | |
whole system | FOMC¥ | 22.9** | 96.7 | 375.8 | |
Met 10.18 min
| water | FOMC¥ | nd | 2.24 | 7.46 |
sediment | kinetic evaluation not possible; insufficient data | ||||
whole system | FOMC¥ | nd | 2.24 | 7.46 | |
Met 16.5 min | water | FOMC¥ | nd | 2.06 | 6.88 |
sediment | not observed in in sediment | ||||
whole system | FOMC¥ | nd | 2.06 | 6.88 | |
¥ t test failed or statistics missing due to insufficient data
nd: not determined due to insufficient data
** c² error test failed with error levels of >15%, visually good fit
§ data not reliable although chi² error test passed within acceptable error levels of <15% and visually good fit
| Summary of DegT50 and DegT90 in whole system, derived from SFO fit | |
| TS1 | TS2 |
DegT50 [d] |
Compartment DT50 Parent 7.83 h (<1 d) A1 23.3 h (<1 d) A2 22.5 h (<1 d) A3 107 h (4.5 d) B1 20 h (<1 d) B2 272 h (11.3 d) C1 >10,000 h | Compartment DT50 Parent 10.1 h (<1 d) A1 16.2 h (<1 d) A2 14.4 h (<1 d) A3 18.1 h+ B1 30.4 h (1.3d) B2 2.11E+03 h++ C1 11.2 h ++
|
DegT90 [d] | Compartment DT90 Parent 26 h (1.1d) A1 77.3 h (3.2 d) A2 74.8 h (3.1d) A3 356 h (14.8 d) B1 66.5 h (2.8 d) B2 903 h (37.6 d) C1 >10,000 h | Compartment DT90 Parent 33.5 (1.4d) A1 53.7 (2.2 d) A2 47.9 (2.0 d) A3 60.2 h+ B1 101 h (4.2 d) B2 7.01E+03 h++ C1 37.3 h++
|
Met 1.7 min (C1), Met 2.78 min (B1), and Met 16.5 min (A1), Met 10.18 min (A2), Met 6.6 min (B2), and Met 5.8 min (A3); Met 2.2 min is not included due to the unavailability of structural assignment in the pathway.
+TS2: Met 5.8 min (A3) half-lives are calculated from the decline phase initially observed. As this metabolite reappears toward the end of exposure, this DegT50 and DegT90 appears to be unreliable and a default value of >1000 days are given in the final evaluation.
++chi² error test failed with error levels of >15%
- 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 v5.13.1.156
2. MODEL (incl. version number)
CATALOGIC 301C v.11.15
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the biodegradability of a substance and identifies its degradation betabolites.
- See attached QPRF for reliability assessment. - Principles of method if other than guideline:
- Estimation of ready biodegradation in water using CATALOGIC v5.13.1.156 BOD 28 days MITI (OECD 301C) v.11.15
- 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:
- 14
- 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. 27 metabolites at a quantity >=0.1% could be identified. According to the predicted BOD some of these metabolites can be regarded as readily biodegradable. However, for the majority of the metabolites a final conclusion about the degradability/persistency cannot be made.
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = 24.22 days
Ultimate Half Life = 4 months 8 days
- Predicted value (model result): O2 -consumption (BOD) = 0.14 ± 0.0249
Metabolite prediction:
Biodegradation data of metabolites with estimated quantities ≥0.1% after 28 days (prediction by CATALOGIC 301C v.11.15 implemented in OASIS Catalogic v5.13.1.156)
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- 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:
- 1987-01-06 to 1987-02-03
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP-guideline study with acceptable restrictions. Deviations from guideline: volume of test solution reduced from 3.0L to 1.5L.
- 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.
- GLP compliance:
- yes
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge (e.g. location, sampling depth, contamination history, procedure): sewage treatment plant of CH-4153 Reinach on 05/01/87
- Preparation of inoculum for exposure: The preparation was carried out according to the method described in the guideline. - Duration of test (contact time):
- 28 d
- Initial conc.:
- 10 mg/L
- Based on:
- test mat.
- Initial conc.:
- 20 mg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- TEST CONDITIONS
- Test temperature: 22 ± 2ºC
- Continuous darkness: yes
TEST SYSTEM
- Culturing apparatus: 2 liters flasks equipped with gas inlet and Magnetic stirrer.
- Number of culture flasks/concentration: 1
- Method used to create aerobic conditions: aerated
SAMPLING
- Sampling frequency: carbon dioxide evolution determined on days 5, 10, 14, 17, 20, 24, 27 and 28.
- Sampling method: carbon dioxide absorbed in the absorbers filled with 0.25 N Barium hydroxide - Reference substance:
- aniline
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 3
- Sampling time:
- 28 d
- Remarks on result:
- other: 10 mg test substance/L
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 4
- Sampling time:
- 28 d
- Remarks on result:
- other: 20 mg test substance/L
- Results with reference substance:
- The biodegradation was calculated as: 20 mg/l 93% in 28 days.
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- The substance is not biodegradable (3 -4% biodegradation).
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- experimental study
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- 1986
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study with restricted information.
- Qualifier:
- according to guideline
- Guideline:
- other: DIN 38 409
- Deviations:
- yes
- Remarks:
- Concentration of Ammonium iron-II-sulfate solutions 0.012 mol/L. The test substance was dissolved in sulfuric acid containing silver sulfate instead of water. The required amount water was added subsequently.
- GLP compliance:
- yes
- Details on study design:
- Stock solution : 20.0 mg of the test substance were dissolved in and filled up to 100 ml with sulfuric acid containing silver sulfate.
Test system :
Potassium dichromate
Mercury sulfate
Silver sulfate
Sulfuric acid
Ref.substance : Potassium hydrogen phthalate
Titration
solution : Ammonium iron-II-sulfate 0.012 mol/L
The preparation of the stock solution of the reagents was carried out according the method described in the guideline DIN 38409
Exposure
Vessels : 250 ml round botton flasks equiped with a condenser.
Heating : Heating calotte of woven glass fibre.
Temperature: 148 + or - 3 degrees
Duration: 2 hours
Measurements: Titration of the excessive Potassium dichromate with Ammonia iron -II- sulfate on a METTLER Menotitrator - Reference substance:
- other: Potassium hydrogen phthalate
- Details on results:
- 2.66 g COD/g test substance
- Results with reference substance:
- 197 mg COD/L (limit: 192 - 208 mg COD/L)
- Reason / purpose for cross-reference:
- data waiving: supporting information
Reference
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- other: Only study summary available
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- GLP compliance:
- not specified
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- mixture of sewage, soil and natural water
- Duration of test (contact time):
- 14 d
- Parameter followed for biodegradation estimation:
- O2 consumption
- Parameter followed for biodegradation estimation:
- test mat. analysis
- Parameter:
- % degradation (O2 consumption)
- Value:
- 0
- Sampling time:
- 14 d
- Parameter:
- % degradation (test mat. analysis)
- Remarks:
- HPLC
- Value:
- 1.5
- Sampling time:
- 14 d
Data source
Materials and methods
Results and discussion
Applicant's summary and conclusion
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