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Diss Factsheets
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EC number: 209-836-2 | CAS number: 594-36-5
- 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
Short-term toxicity to fish
Administrative data
- Endpoint:
- short-term toxicity to fish
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 2007
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Data source
Reference
- Reference Type:
- publication
- Title:
- QSAR Models for Predicting in Vivo Aquatic Toxicity of Chlorinated alkanes to Fish
- Author:
- Elton Zvinavashe, Hans van den Berg, Ans E. M. F. soffers, Jacques Vervoort, Andreas Freidig, Albertinka J. Murk, and Ivonne M. C. M. Rietjens
- Year:
- 2 008
- Bibliographic source:
- Chem. Res. Toxicol. 2008, 21, 739-745
Materials and methods
Test guideline
- Guideline:
- other: development of a QSAR model for chlorinated alkanes
- Principles of method if other than guideline:
- Development of an QSAR model for prediction of in vivo aquatic toxicity of chlorinated alkanes to fish. The model is based on in vitro data and on in silico logKow data. The model was validated internally and externally with five additional compounds. The in vitro data from MTT assays and the in vivo toxicity data showed a correlation. The model is applicable to chlorinated alkanes up to C10 and up to 8 chlorine atoms with an logKow value between 1.71 and 5.70.
- GLP compliance:
- not specified
Test material
- Reference substance name:
- 2-chloro-2-methylbutane
- EC Number:
- 209-836-2
- EC Name:
- 2-chloro-2-methylbutane
- Cas Number:
- 594-36-5
- Molecular formula:
- C5H11Cl
- IUPAC Name:
- 2-chloro-2-methylbutane
Constituent 1
Test organisms
- Test organisms (species):
- Poecilia reticulata
- Details on test organisms:
- Poecilia reticulata (guppy) was chosen as experimental in vivo data were available.
Study design
- Test type:
- other: QSAR
- Total exposure duration:
- 7 d
Results and discussion
Effect concentrations
- Key result
- Dose descriptor:
- other: log LC50
- Effect conc.:
- 2.18 µmol/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Remarks on result:
- other: QSAR
- Remarks:
- prediction of in vivo log LC50 [µM) to the fish (Poecilia reticulata)
- Details on results:
- The developed QSAR model is applicable for chlorinated alkanes with up to 10 carbon and eight chlorine atoms and a logKow of 1.71 and 5.70. The in silico calculated logKow of the test substance was 2.92 and has been used in the model to predict the acute toxicity of the test substance to fish. A exposure duration is not explicitly mentioned, the available experimental test data indicates a test duration of 7 days for Poecilia reticulata.
The strong correlation between toxicity and hydrophbicity indicates a nonpolar narcotic mechanism of action for chlorinated alkanes.
Applicant's summary and conclusion
- Conclusions:
- A model to predict the in vivo acute toxicity to fish for chlorinated alkanes has been developed. The logLC50 of the test substance was predicted to be 2.18 µM.
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