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EC number: 600-034-1 | CAS number: 1001417-33-9
- 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
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- abstract
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- To identify the hydrolysis product is by adding water to the neat metallocene DOC-6114 (white powder) followed by addition of CH2Cl2 or CDCl3.
In a 10 mL glass vial, 5,0066 g demi water was poured and 4.4 mg neat DOC-6114 was added. The resulting mixture (containing white solids) was stirred for 30 min at 20ºC. To this mixture, 3.0467 g CDCl3 was added and the mixture was further stirred for 30 min at 20ºC. A crimp cap was placed on the vial (no hermetically sealed) to avoid solvent evaporation.
Samples from the organic layer (bottom layer) and the aqueous layer (upper layer) were taken and analyzed by 1H NMR spectroscopy. The white solids present were not isolated neither analyzed.
In addition, a sample of the CDCl3 employed was analyzed by 1H NMR spectroscopy. - GLP compliance:
- no
- Radiolabelling:
- no
- Analytical monitoring:
- yes
- Buffers:
- Deionized water.
- Duration:
- 30 min
- Temp.:
- 20 °C
- Initial conc. measured:
- ca. 880 mg/L
- Remarks:
- test substance was added to deionized water.
- Number of replicates:
- no information.
- Positive controls:
- not specified
- Negative controls:
- not specified
- Transformation products:
- yes
- Details on hydrolysis and appearance of transformation product(s):
- Identitiy of transformation product: [1,1':3',1''-Terphenyl]-2'-ol, 2,2'''-[1,3-propanediylbis(oxy)]bis[3'',5,5''-tris(1,1-dimethylethyl)-5'-methyl-
- Details on results:
- The test substance and its transformation product are not soluble in water.
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- It was clearly demonstrated that hydrolysis of DOC-6114 with water leads to the formation of free Ligand 6114, as determined by1H NMR spectroscopy.
All DOC-6114 employed is completely hydrolyzed and free Ligand 6114 is obtained.
Half-lives cannot be determined due to the low water solubility of DOC-6114 as well as Ligand 6114. When in contact with water DOC-6114 hydrolyzes instantly to Ligand 6114. - Executive summary:
The hydrolysis of DOC-6114 with water in the presence of organic solvents such as dimethyl sulfoxide (DMSO), methanol (MeOH), dichloromethane (CH2Cl2) and deuterated chloroform (CDCl3) was investigated at 20°C. The hydrolysis products were analyzed by1H NMR spectroscopy. Based on these experiments, the best procedure to identify the hydrolysis product is by adding water to the neat metallocene DOC-6114 (white powder) followed by addition of CH2Cl2or CDCl3. The latest was employed to further characterize the hydrolysis product by1H NMR spectroscopy.
The organics are easily extracted with CH2Cl2or CDCl3and analyzed by1H NMR spectroscopy. Mainly, free ligand 6114 was identified by1H NMR spectroscopy. The aqueous solution did not contain any trace of ligand 6114. The presence of ligand 6114 was not detected by1H NMR spectroscopy.
From these experiments, it was clearly demonstrated that hydrolysis of DOC-6114 with water leads to the formation of free ligand 6114, as determined by1H NMR spectroscopy. The hydrolysis procedure is reproducible.
Half-lives cannot be determined due to the low water solubility of DOC-6114 as well as Ligand 6114. When in contact with water DOC-6114 hydrolyzes instantly to Ligand 6114.
Reference
Half-lives cannot be determined due to the low water solubility of DOC-6114 as well as Ligand 6114. When in contact with water DOC-6114 hydrolyzes instantly to Ligand 6114.
Description of key information
In an adapted hydrolysis study it was clearly demonstrated that hydrolysis of DOC-6114 with water leads to the formation of free Ligand 6114 (CAS 1042662 -40 -7), as determined by 1H NMR spectroscopy.
All DOC-6114 employed is completely hydrolyzed and free Ligand 6114 is obtained.
Half-lives cannot be determined due to the low water solubility of DOC-6114 as well as Ligand 6114. When in contact with water DOC-6114 hydrolyzes instantly to Ligand 6114.
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.
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