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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 203-640-0 | CAS number: 109-02-4
- 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 and sediment: simulation tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: sediment simulation testing
- Data waiving:
- other justification
- Justification for data waiving:
- other:
- Transformation products:
- no
- Endpoint:
- biodegradation in water: simulation testing on ultimate degradation in surface water
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- June 2021
- 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
CATALOGIC 301C model for predicting biodegradability of chemicals
2. MODEL (incl. version number)
CATALOGIC 301C v.11.16
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See attached QPRF
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The algorithm of the model reflects the current understanding of the process by which microorganisms degrade organic chemicals. Rule based simulator accounting for metabolic logic of microbial catabolism generates a detailed catabolic multipathway map for the target chemical. Based on the simulated catabolism the material balance equations are extracted and used to predict the consumption of oxygen and quantities of metabolites. The prediction of primary and ultimate half-lives is based on the assumption that biodegradation process follows first order kinetic.
Further details can be found in the attached QMRF.
5. APPLICABILITY DOMAIN
The applicability domain of CATALOGIC 301C model contains 3 layers.
- General properties requirements. These requirements specify in the domain only those chemicals that fall in the range of variation of physicochemical properties that may affect significantly the quality of the measured endpoint. For CATALOGIC 301C model attention is focused on lipophilicity (log KOW), molecular weight (MW) and water solubility (WS). Only correctly predicted chemicals from the training set are used to determine the range of variation of these properties.
- Structural domain. It determines the maximum structural similarity between the target chemical and chemicals from the training set. The structural neighborhood of atom-centered fragments (ACF) accounting for first neighbours or 3 heteroatoms, atom type, hybridization and attached hydrogen atoms are used to determine this similarity. A chemical belongs to the structural domain of the model if it could be partitioned only on correct fragments.
- Metabolic domain. It takes into account how successful was the simulator to simulate the full microbial mineralization of the target chemical. In case the full mineralization is not achieved, it is assumed that the prediction of catabolism is failed.
More information on the model's applicability domain can be found in the attached QMRF and QPRF.
6. ADEQUACY OF THE RESULT
The results are considered appropriate to fulfil the REACH requirements for identification of degradation products (Annex IX, SEction 9.2.3). The compounds meet the criteria for applicability of the CATALOGIC 301C model. More information on this can be found in the attached QPRF. - Guideline:
- other: REACH guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: CATALOGIC 301C
- Model(s) used: CATALOGIC 301C model v.11.16
- Model description: see field 'Justification for non-standard information', see attached QMRF
- Justification of QSAR prediction: see field 'Justification for type of information', see attached QPRF - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES codes for calculation: see attached QPRF
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: model calculation
- Parameter followed for biodegradation estimation:
- other:
- Key result
- Remarks on result:
- other: of the 6 potential metabolites of the substance predicted with the CATALOGIC 301C model, 4 were determined to be readily biodegradable and 2 were determined to be not readily biodegrable
- Transformation products:
- not specified
- Validity criteria fulfilled:
- yes
- Conclusions:
- The relevant degradation products of 4-methylmorpholine were identified by means of the CATALOGIC 301C model. These degradation products were then assessed for their P, B and T properties in view of the PBT/vPvB assessment. Six degradation products were predicted. Two of these degradation products were predicted in quantities > 0.001 mol/mol parent compound, and identified as not readily biodegradable but with log Kow <3, concluding they are neither PBT nor vPvB. The remaining four degradation products were predicted in quantities < 0.001 ml/mol parent compound, and identified as readily biodegradable and with log Kow <3, concluding they are neither PBT nor vPvB. In conclusion, none of degradation products predicted with the CATALOGIC 301C model are concluded to be PBT or vPvB substances.
Referenceopen allclose all
Degradation products identified with the CATALOGIC 301C model, including log Kow and biodegradation properties.
Substance | Smiles code | CAS number | Quantity (mol/mol parent) | log Kow | BOD prediction (after 28 days) | PBT assessment |
Parent compound | CN1CCOCC1 | 109-02-4 | 0.8581 | -0.32 | 3% | not PBT/vPvB |
Metabolite #1 | C1CNCCO1 | 110-91-8 | 0.1058 | -0.559 | 1% | not PBT/vPvB |
Metabolite #2 | OCN1CCOCC1 | 0.03498 | -1.813 | 3% | not PBT/vPvB | |
Metabolite #3 | OCNCCOCC=O | 0.0005517 | -2.91 | 84% | not PBT/vPvB | |
Metabolite #4 | NCCOCC=O | 0.0005487 | -1.911 | 71% | not PBT/vPvB | |
Metabolite #5 | OC=O | 64-18-6 | 0.0003678 | -0.4605 | 100% | not PBT/vPvB |
Metabolite #6 | C=O | 50-00-0 | 0 | 0.35 | 100% | not PBT/vPvB |
Description of key information
A QSAR exercise was completed for the endpoint coverage. The relevant degradation products of 4-methylmorpholine were identified by means of the CATALOGIC 301C model. These degradation products were then assessed for their P, B and T properties in view of the PBT/vPvB assessment. Six degradation products were predicted. Two of these degradation products were predicted in quantities > 0.001 mol/mol parent compound, and identified as not readily biodegradable but with log Kow <3, concluding they are neither PBT nor vPvB. The remaining four degradation products were predicted in quantities < 0.001 ml/mol parent compound, and identified as readily biodegradable and with log Kow <3, concluding they are neither PBT nor vPvB. In conclusion, none of degradation products predicted with the CATALOGIC 301C model are concluded to be PBT or vPvB substances.
Key value for chemical safety assessment
Additional information
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.