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Diss Factsheets
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EC number: 209-984-8 | CAS number: 600-14-6
- 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 aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OECD QSAR Toolbox
2. MODEL
OECD QSAR Toolbox v4.3.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCC(=O)C(C)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Daphnia magna 48 hour EC50 (immobilisation)
- Unambiguous algorithm: EC50 = 3.56 (±0.255) -0.104 (±0.132) * log Kow, log(1/mol/L)
- Defined domain of applicability: log Kow: from -1.74 to 2.42, EC50: from 15 to 75 mg/L
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 values within range 15 - 75 mg/L. Prediction confidence range (0.95%): ± 0.58 log(1/mol/L). R2 = 0.678; R2adj = 0.571; SSR = 0.0674; s = 0.116; F = 6.32.
- Mechanistic interpretation: Prediction developed based on US EPA New Chemical Categories, with subcategorisation for chemical elements, aquatic toxicity classification by ECOSAR and structural similarity
5. APPLICABILITY DOMAIN
- Descriptor domain: Not categorised by US EPA New Chemical Categories
- Structural and mechanistic domains: Chemical elements, aquatic toxicity classification by ECOSAR and structural similarity
- Similarity with analogues in the training set: See attached documentation
6. ADEQUACY OF THE RESULT
Prediction has been conducted according to OECD principles. Statistical analysis shows acceptable linear trend. Therefore, the prediction is considered robust under a weight-of-evidence assessment.
Data source
Reference
- Reference Type:
- other:
- Title:
- QSAR Toolbox
- Author:
- Organization for Economic Cooperation and Development
- Year:
- 2 018
- Bibliographic source:
- OECD QSAR Toolbox
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- - Software tool(s) used including version: OECD QSAR Toolbox v4.3.1
- Model(s) used: Trend analysis
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
Test material
- Reference substance name:
- Pentane-2,3-dione
- EC Number:
- 209-984-8
- EC Name:
- Pentane-2,3-dione
- Cas Number:
- 600-14-6
- Molecular formula:
- C5H8O2
- IUPAC Name:
- pentane-2,3-dione
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- Not applicable.
Sampling and analysis
- Analytical monitoring:
- no
- Details on sampling:
- Not applicable.
Test solutions
- Details on test solutions:
- Not applicable.
Test organisms
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- Not applicable.
Study design
- Test type:
- not specified
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Post exposure observation period:
- Not applicable.
Test conditions
- Hardness:
- Not applicable.
- Test temperature:
- Not applicable.
- pH:
- Not applicable.
- Dissolved oxygen:
- Not applicable.
- Salinity:
- Not applicable.
- Conductivity:
- Not applicable.
- Nominal and measured concentrations:
- Not applicable.
- Details on test conditions:
- Not applicable.
Results and discussion
Effect concentrations
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 22.4 mg/L
- Conc. based on:
- test mat.
- Basis for effect:
- behaviour
- Details on results:
- 95% confidence intervals 8.44 to 133 mg/l
- Results with reference substance (positive control):
- Not applicable.
- Reported statistics and error estimates:
- Not applicable.
Applicant's summary and conclusion
- Conclusions:
- A 48-hour EC50 (immobilisation) of 22.4 mg/l (95% CI 8.44-133 mg/l) was predicted using the OECD QSAR Toolbox v4.3.1.
- Executive summary:
A 48-hour EC50 (immobilisation) of 22.4 mg/l (95% CI 8.44-133 mg/l) was predicted using the OECD QSAR Toolbox v4.3.1.
Details of the prediction:
- Defined endpoint: Daphnia magna 48 hour EC50 (immobilisation)
- Unambiguous algorithm: EC50 = 3.56 (±0.255) -0.104 (±0.132) * log Kow, log(1/mol/L)
- Defined domain of applicability: log Kow: from -1.74 to 2.42, EC50: from 15 to 75 mg/L
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The prediction is based on 5 values within range 15 - 75 mg/L. Prediction confidence range (0.95%): ± 0.58 log(1/mol/L). R2 = 0.678; R2adj = 0.571; SSR = 0.0674; s = 0.116; F = 6.32.
- Mechanistic interpretation: Prediction developed based on US EPA New Chemical Categories, with subcategorisation for chemical elements, aquatic toxicity classification by ECOSAR and structural similarity
Prediction has been conducted according to OECD principles. Statistical analysis shows acceptable linear trend. Therefore, the prediction is considered robust under a weight-of-evidence assessment.
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