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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 253-039-2 | CAS number: 36443-68-2
- 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:
- 1984-02-15 to 1984-03-21
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Study design appears to follow OECD guideline 301B (1992) with deviations. Contains sufficient detail to suggest GLP-like characteristics. The volume of the test solution was reduced from 3.0 liter to 1.5 liter. The test substance was not dissolved in the test medium.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 B (Ready Biodegradability: CO2 Evolution Test)
- Deviations:
- yes
- Remarks:
- no blank. The volume of the test solution was reduced from 3.0 liter to 1.5 liter. The test substance was not dissolved in the test medium.
- GLP compliance:
- no
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, domestic, non-adapted
- Details on inoculum:
- Bacteria collected from activated sludge of the sewage treatment plant of CH-4310 Rheinfelden on 14/02/1984. 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
- Composition of medium: The test medium was prepared according to the method described in the guideline
- Test temperature: 22 ± 2°C
- Aeration: Approx. 50 ml/min free of carbon dioxide.
TEST SYSTEM
- Number of culture flasks/concentration: 2 liters flasks equipped with gas inlet and magnetic stirrer. 1 vessel per test substance concentration (10 and 20 mg test substance/L and 1 vessel for the reference substance for a total of 3 vessels.
- Details of trap for CO2 and volatile organics if used: Titration of the carbondioxide, absorbed in the absorbers filled with 0.025 N Barium hydroxide.
- Method used to create aerobic conditions: aeration and magnetic stirrer
SAMPLING
- Sampling frequency: on the days 2/6/9/14/19/23/27 and 28
CONTROL AND BLANK SYSTEM
- Toxicity control: yes - Reference substance:
- aniline
- Remarks:
- 20 mg/L
- Test performance:
- The test substance was not dissolved in the test medium. This did not affect the validity of the test.
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 8
- Sampling time:
- 28 d
- Remarks on result:
- other: 10 mg test substance /L
- Parameter:
- % degradation (CO2 evolution)
- Value:
- 3
- Sampling time:
- 28 d
- Remarks on result:
- other: 20 mg test substance /L
- Details on results:
- 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 calculations the formula given in the guideline was used.
- Results with reference substance:
- The aniline biodegradation was 96% in 28 days (tested at a concentration of 20mg/L).
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 1 (reliable without restriction)
- 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
- Justification for type of information:
- 1. SOFTWARE
OASIS Catalogic v5.14.1.5
2. MODEL (incl. version number)
CATALOGIC 301C v.11.16
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 v5.14.1.5 BOD 28 days MITI (OECD 301C) v11.16
- 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
- Interpretation of results:
- not readily biodegradable
- Remarks:
- parent substance
- Conclusions:
- The substance is not readily biodegradable. The main metabolite is 3-(3-tert-butyl-4-hydroxy-5-methyl-phenyl)propanoic acid.
Referenceopen allclose all
- Concomitant predictions :
Not readily biodegradable
Primary Half Life = 4.20 days
Ultimate Half Life = 4 months 11 days
- Predicted value (model result): O2 -consumption (BOD) = 0.14 ± 0.0141
Metabolites
Without the parent substance 49 metabolites were identified by the QSAR model (see table in section overall remarks). 20 of them occured in higher quatities above 0.1 % (see attached QPRF). Regarding the PBT assessment metabolites with quantities above 0.1 % and a log Kow above 4 were further assessed for their bioaccumulation potential. These criteria apply to 2 metabolites (#9 and #9), while # is predicted to be the main metabolite:
# | Cas# | Chem. Name | Smiles | Quantity [mol/mol parent] | Quantity [%] | log Kow | Molecular weight Da | Water solubility (FR) mg/L |
1.31 | N/A | Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(O)=O)c2)cc(C(C)(C)C)c1O | 0.003834 | 0.3834 | 8.3916 | 616.7092 | 0.00073 | |
1.1 | 36443-68-2 | Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0.009831 | 0.9831 | 8.207 | 586.7271 | 0.003837 | |
1.9 | N/A | Cc1cc(CCC(O)=O)cc(C(C)(C)C)c1O | 1.545 | 154.5 | 4.2623 | 236.295 | 493.4767 |
Description of key information
Not readily biodegradable (by OECD criteria).
Key value for chemical safety assessment
Additional information
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 36443-68-2 (Q)SAR results were used for biodegradation. 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 biodegradation are not provided.
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 and 20 mg a.s./L. The test material attained up to 8 and 3 % biodegradation after 28 days whereas the positive control substance (Aniline) was 96 % degraded 28 days. These results indicate that the test item cannot be classified readily biodegradable under conditions of the test.
Additional QSAR calculations with Catalogic v5.11.19, Catalogic 301C v09.13 revealed a degradation of 14% after 28d. 50 metabolites were predicted and for 20 of them a quantity greater than 0.1 % was predicted. Due to low log Kow values (<4) 18 of them were not further assessed regarding their bioaccumulation potential. 2 metabolites (#9 and #31) were further assessed for their bioaccumulation potential (see 5.3.1). The main metabolite was3-(3-tert-butyl-4-hydroxy-5-methyl-phenyl)propanoic acid (#9).
A simulation study in water and sediment is not regarded as valid as it could not be clarified if the substance degraded or merely bound to the sludge.
The test substance was found to be poorly biodegradable in an OECD 301B study. It is assumed that the results of further simulation studies would not reveal any different findings. Therefore, further simulation studies in water/sediment and soil 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.