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Diss Factsheets
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EC number: 686-816-3 | CAS number: 151840-68-5
- 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:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- SOFTWARE: EPISuite v4.11
MODEL (incl. version number): BIOWIN v4.10
SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CCCCC1=CC(C)=CC1[Zr](Cl)(Cl)C1CC(C)=CC=1CCCC
SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL & APPLICABILITY DOMAIN: see attached justification
ADEQUACY OF THE RESULT: Acceptable, since biodegradability predictions show limited potential for biodegradability, the QSAR states 'not readily biodegradable', which is consistent with the metallocene chemistry.
1. SOFTWARE
2. MODEL (incl. version number)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment] - Principles of method if other than guideline:
- - Software tool(s) used including version: EPISuite v4.11
- Model(s) used: BIOWIN v4.10
- Model description and Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification'
Ready biodegradability prediction from BIOWIN module in EPISUITE model.
VEGA tool was also used to estimate whether substance was readily biodegradable. However, similar molecules with known experimental values were not found in the training set. Where similar types of molecules, such as metals or cyclic chemistries in both fragments and substances were reported, estimates and experimental values for these substances were reported as 'P', perisistent, or vP, very persistent. The metallo-organic substances include: CAS no: 2155-70-6; CAS no. 3634-67-1 and CAS no. 56-35-9, which all had experimental and estimated results showing persistence. The halogenated cyclic substance CAS no. 309-00-2, had both experimental and predicted values that show very persistent behavior. Based on the metallocene ligand chemistry, which is very resistant to oxidation, these predictions for the training set substances containing halogenated naphthenics and metallo-organics as identified above support the conclusion that the bis(1-butyl-3-methyl cyclopentadienyl) zirconium dichloride is not readily biodegradable. - Key result
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- QSAR predictions using BIOWIN in EPISUITE, OECD QSAR toolbox, and IRFMN model in VEGA indicate this substance is not readily biodegradable.
- Executive summary:
QSAR predictions using BIOWIN in EPISUITE, OECD QSAR toolbox, and IRFMN model in VEGA indicate this substance is not readily biodegradable.
Reference
Description of key information
Based on QSAR BIOWIN model predictions, not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
Additional information
Based on QSAR predictions, substances is not readily biodegradable.
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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