Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 422-600-5 | CAS number: 73936-91-1
- 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
- Study period:
- 29-Oct-1996 to 26-Feb-1997
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study (OECD test guideline 301B)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Version / remarks:
- adopted on 17-Jul-1992
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.4-C (Determination of the "Ready" Biodegradability - Carbon Dioxide Evolution Test)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge: wastewater treatment plant (ARA Ergolz II, Füllinsdorf, Switzerland)
- Storage conditions: in test medium, aerated with carbon dioxide-free air overnight
- Preparation of inoculum for exposure: the sludge was washed three times with tap water and an amount corresponding to 4 g (± 10 %) dry material per liter was mixed with Sorensen buffer solution (pH 7)
- Concentration of sludge: an appropriate volume of activated sludge (inoculum) was added to test flasks to achieve a final concentration of 30 mg suspended solids per litre
- Water filtered: no; bidistilled water was used for test medium preparation - Duration of test (contact time):
- 28 d
- Initial conc.:
- 15 mg/L
- Based on:
- other: total organic carbon (TOC)
- Parameter followed for biodegradation estimation:
- CO2 evolution
- Details on study design:
- TEST CONDITIONS
- Composition of medium: according to guideline
- Additional substrate: none
- Solubilising agent: none
- Test temperature: 22-23 °C
- pH: 7.5 (measured at the beginning of the test in all test flasks)
- pH adjusted: no
- Aeration of dilution water: carbon dioxide-free air
TEST SYSTEM
- Culturing apparatus: 5 L all-glass amber bottle
- Number of culture flasks/concentration: 2 flasks
- Method used to create aerobic conditions: aerated with carbon dioxide-free air overnight
- Details of trap for CO2 and volatile organics: 2 absorber flasks, the first one containing 300 mL of 0.05 NaOH and the second one containing 200 mL of 0.05 M NaOH were connected in series to the exit air line of each test flask.
SAMPLING
- Sampling frequency: samples were taken on day 2, 5, 7, 9, 12, 14, 19, 23, 28 and 29
- Sampling method: aliquots of 2.0 mL were taken with a pipette from the absorber flask nearest ot the test flask
CONTROL AND BLANK SYSTEM
- Inoculum blank: test medium and inoculum (2 flasks)
- Abiotic sterile control: test item and sterile test medium (1 flask)
- Toxicity control: test item, positive reference item (aniline, 75 mg), test medium and inoculum (1 flask)
- Procedure control: positive reference item (aniline, 75 mg), test medium and incoculum (2 flasks)
- Test medium blank: sterile test medium (1 flask)
STATISTICAL METHODS:
The amount of carbon dioxide produced was calculated from the inorganic carbon concentration and from the volume of the absorbent (0.05 M NaOH) in the two test flasks. - Reference substance:
- aniline
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 1.9
- Sampling time:
- 7 d
- Remarks on result:
- other: mean (2 flasks)
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 0.7
- Sampling time:
- 14 d
- Remarks on result:
- other: mean (2 flasks)
- Parameter:
- % degradation (CO2 evolution)
- Value:
- -2.7
- Sampling time:
- 28 d
- Remarks on result:
- other: mean (2 flasks)
- Details on results:
- During 28 days incubation the test item degraded by -2.7 %. Thus, under the conditions of this study, the test item was not readily biodegradable.
No inhibitory effect of the test item on the bacteria was observed (-4.2 to 3.4 %) over the 28-day test period. In the abiotic control containing the test item and sterile test medium, practically no abiotic degradation (-4.9 to 6.0 %) was noted. In the toxicity control containing both the test item and the reference compound aniline, no inhibitory effect on the microorganisms was observed. - Results with reference substance:
- In the procedure controls, the reference compound aniline was readily biodegraded by an average of 62.5 % after 14 days of exposure in a 10-day window within the 28-day test period; thus confirming suitability of the activated sludge.
- 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:
- 9
- Sampling time:
- 28 d
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- The parent substance is not readily biodegradable. Several metabolites at a quantity >=0.1% could be identified. According to the predicted BOD and (if available) data from the OECD Toolbox 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.
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 29-Jan-1999 to 03-Mar-1999
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study without detailed documentation (letter report)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Deviations:
- no
- GLP compliance:
- yes
- Oxygen conditions:
- not specified
- Inoculum or test system:
- activated sludge (adaptation not specified)
- Duration of test (contact time):
- 28 d
- Initial conc.:
- ca. 100 mg/L
- Based on:
- test mat.
- Parameter:
- % degradation (O2 consumption)
- Value:
- 3
- Sampling time:
- 28 d
- Remarks on result:
- other: No. 1
- Parameter:
- % degradation (O2 consumption)
- Value:
- 3
- Sampling time:
- 28 d
- Remarks on result:
- other: No. 2
- Parameter:
- % degradation (O2 consumption)
- Value:
- 1
- Sampling time:
- 28 d
- Remarks on result:
- other: No. 3
- Parameter:
- % degradation (test mat. analysis)
- Remarks:
- (HPLC)
- Value:
- 0
- Sampling time:
- 28 d
- Remarks on result:
- other: Nos. 1, 2 and 3
- Details on results:
- The test item was non- biodegradable at a nominal concentration of 100 mg/L based on oxygen consumption (3 %) and HPLC analysis data (0 %) when tested over a period of 28 days.
Referenceopen allclose all
Concomitant predictions :
Not ready degradable
Primary Half Life = 21.98 days
Ultimate Half Life = 6m 25d
- Predicted value (model result): O2 -consumption (BOD) = 0.09 ± 0.0269
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)
|
Description of key information
Not readily biodegradable (according to OECD criteria).
Key value for chemical safety assessment
Additional information
The ready biodegradability of the test item (parent compound) was assessed over a 28 day period by the modified Sturm test (OECD 301 B). The nominal test concentration was 15 mg a.s./L. The test material did not degrade after the 28 day period (-2.7%). Furthermore, a study conducted according to OECD TG 301 C revealed a degradation rate of 1 to 3% (BOD) and 0% (HPLC). These results indicate that the test item cannot be classified readily biodegradable under the conditions of the test. No degradation is expected.
Furthermore, the degradability of the substance was assessed with Catalogic v5.11.19, Catalogic 301 C v09.13 to identify possible degradation products.
Catalogic v5.11.19, Catalogic 301 C v09.13 predicted a BOD of 9%. 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. 95.65% of the fragments of the compound were found in correctly predicted training set chemicals. The remaining 4.35% of the fragments were unknown and not present in the training set chemicals. Thus, the compound is outside of the structural fragments domain despite its good fit. 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 confirm the predicted result of 9%.
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 is within the metabolic domain of the model. The model predicted 35 metabolites at a relevant quantity of≥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 v4.0 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 v4.0).
Quantity [%] |
LogKow |
Smiles |
BOD predicted [%]* |
Remarks |
Data from OECD QSAR Toolbox** |
41.35 |
8.82 |
CC(C)(C)CC(C)(C)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)c2ccccc2)c1 |
9 |
parent |
No data |
1.969 |
6.95 |
CC(C)(C)CC(C)(C)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(O)=O)c1 |
3 |
metabolite |
No data |
15.56 |
6.67 |
CC(=O)c1cc(C(C)(C)CC(C)(C)C)cc(N2N=C3C=CC=CC3=N2)c1O |
1 |
metabolite |
No data |
2.227 |
1.87 |
OC(=O)c1ccccc1 |
93 |
metabolite |
Readily biodegradable |
1.267 |
7.86 |
CC(C)(C)CC(C)(C)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)c2ccc(O)c(O)c2)c1 |
11 |
metabolite |
No data |
0.1302 |
8.00 |
CC(C)(C)CC(C)(C)c1cc(N2NC3C=CC=CC3=N2)c(O)c(C(C)(C)c2ccccc2)c1 |
11 |
metabolite |
No data |
13.93 |
6.47 |
CC(C)(C)CC(C)(C)c1cc(C(O)=O)c(O)c(N2N=C3C=CC=CC3=N2)c1O |
1 |
metabolite |
No data |
1.519 |
5.87 |
CC(C)(C)CC(C)(c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)c2ccccc2)c1)C(O)=O |
9 |
metabolite |
No data |
6.075 |
6.24 |
CC(C)(CC(C)(C)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)c2ccccc2)c1)C(O)=O |
9 |
metabolite |
No data |
4.517 |
4.08 |
CC(=O)c1cc(C(C)(C)CC(C)(C)C(O)=O)cc(N2N=C3C=CC=CC3=N2)c1O |
0 |
metabolite |
No data |
1.047 |
3.72 |
CC(=O)c1cc(C(C)(CC(C)(C)C)C(O)=O)cc(N2N=C3C=CC=CC3=N2)c1O |
1 |
metabolite |
No data |
5.082 |
5.17 |
CC(C)(C)CC(C)(C)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)C(O)=O)c1 |
1 |
metabolite |
No data |
0.2477 |
4.36 |
CC(C)(CC(C)(C)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(O)=O)c1)C(O)=O |
2 |
metabolite |
No data |
0.9376 |
3.51 |
CC(C)(C)CC(C)(c1cc(C(O)=O)c(O)c(N2N=C3C=CC=CC3=N2)c1O)C(O)=O |
1 |
metabolite |
No data |
4.044 |
3.88 |
CC(C)(CC(C)(C)c1cc(C(O)=O)c(O)c(N2N=C3C=CC=CC3=N2)c1O)C(O)=O |
0 |
metabolite |
No data |
20.09 |
1.99 |
c1ccccc1 |
5 |
metabolite |
Readily biodegradable |
0.1765 |
2.62 |
CC(=O)c1cc(C(C)(C)CC(C)(CO)C(O)=O)cc(N2N=C3C=CC=CC3=N2)c1O |
0 |
metabolite |
No data |
0.1765 |
2.62 |
CC(=O)c1cc(C(C)(CC(C)(C)C(O)=O)CO)cc(N2N=C3C=CC=CC3=N2)c1O |
2 |
metabolite |
No data |
0.1701 |
2.25 |
CC(=O)c1cc(C(C)(CC(C)(C)CO)C(O)=O)cc(N2N=C3C=CC=CC3=N2)c1O |
2 |
metabolite |
No data |
0.309 |
3.71 |
CC(C)(CC(C)(C)CO)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)C(O)=O)c1 |
2 |
metabolite |
No data |
0.1522 |
2.05 |
CC(C)(CC(C)(c1cc(C(O)=O)c(O)c(N2N=C3C=CC=CC3=N2)c1O)C(O)=O)CO |
2 |
metabolite |
No data |
0.158 |
2.41 |
CC(C)(CC(C)(CO)c1cc(C(O)=O)c(O)c(N2N=C3C=CC=CC3=N2)c1O)C(O)=O |
2 |
metabolite |
No data |
0.158 |
2.41 |
CC(C)(CC(C)(CO)C(O)=O)c1cc(C(O)=O)c(O)c(N2N=C3C=CC=CC3=N2)c1O |
0 |
metabolite |
No data |
0.2467 |
0.09 |
CC(O)=O |
100 |
metabolite |
Readily biodegradable |
0.1565 |
1.03 |
Oc1ccccc1O |
100 |
metabolite |
Readily biodegradable |
1.275 |
-0.14 |
OC(=O)CC(=CC(O)=O)C(O)=O |
78 |
metabolite |
No data |
0.1145 |
2.98 |
CC(C)(C)CC(C)(c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)C(O)=O)c1)C(O)=O |
0 |
metabolite |
No data |
0.4936 |
3.35 |
CC(C)(CC(C)(C)c1cc(N2N=C3C=CC=CC3=N2)c(O)c(C(C)(C)C(O)=O)c1)C(O)=O |
0 |
metabolite |
No data |
0.8722 |
-0.99 |
OC(C(O)=O)C(O)(CC(O)=O)C(O)=O |
89 |
metabolite |
No data |
0.1502 |
0.96 |
CC(=C)C(C)=O |
9 |
metabolite |
No data |
0.3215 |
-2.06 |
OC(=O)C(C(O)=O)C(O)=O |
97 |
metabolite |
No data |
0.3813 |
-2.47 |
OC(C(O)=O)C(O)=O |
90 |
metabolite |
No data |
1.761 |
-1.25 |
OC(=O)CC(O)=O |
100 |
metabolite |
No data |
0.3813 |
-2.46 |
OC(=O)CC(O)(C(O)=O)C(O)=O |
93 |
metabolite |
No data |
0.4623 |
-1.40 |
OC(=O)C=O |
100 |
metabolite |
Readily biodegradable |
0.4623 |
-2.58 |
OC(=O)CC(=O)C(O)=O |
100 |
metabolite |
No data |
*Catalogic v5.11.19, Catalogic 301 C v09.13
**Information on the degradability were derived from the OECD QSAR Toolbox v4.0 including the following databases: (1) Biodegradation in soil OASIS, (2) Biodegradation NITE, (3) ECHA CHEM, and (4) ECOTOX.
The OECD QSAR Toolbox identified only 5 metabolites (excluding the parent compound) with experimental data. These compounds can be regarded as readily biodegradable. For the other metabolites no experimental data could be found and only the predicted BOD values are available. According to the BOD values from Catalogic the majority of the metabolites cannot be regarded as readily biodegradable showing BOD values of <20%.
In an overall conclusion, the parent compound cannot be regarded as readily biodegradable. This is supported by Catalogic 301 C v09.13 which predicted a BOD of 9%. The experimental studies according to OECD TG 301 B and C revealed degradation rates of -2,7, 1-3 and 0%, respectively. According to these results the parent compound is not expected to degrade at all. If at all, a slight degree of primary degradation might be assumed. However, the half life is expected to be long. Therefore, and as a worst case, the parent compound is regarded as persistent in the environment. In a subsequent step, Catalogic was used to identify possible degradation products≥0.1% which might be relevant in regards to the PBT assessment. For five of these metabolites experimental data derived from the databases incorporated in the OECD QSAR Toolbox could be identified which clearly lead to the conclusion that these five metabolites are readily biodegradable and not persistent. For the remaining metabolites only predicted BOD values from Catalogic 301 C v09.13 are available. Especially the smaller metabolites showed high BOD values. For these compounds it can reasonably be assumed that they are not persistent, but rather well biodegradable if not even readily biodegradable. However, the larger metabolites showed BOD values less than 20%. For these metabolites 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 70321-86-7 (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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.