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Diss Factsheets
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EC number: 452-330-3 | CAS number: -
- 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
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 09 December 2003 to 11 December 2003
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 112 (Dissociation Constants in Water)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7370 (Dissociation constants in water)
- Deviations:
- no
- GLP compliance:
- yes
- Dissociating properties:
- yes
- pKa:
- 12.39
- Temp.:
- 20 °C
- Conclusions:
- Under the conditions of the test, the test material was determined to have a dissociation constant (pKa) of 12.39 (acidic) at 20 °C. The study is considered to be reliable, relevant and adequate for risk assessment purposes.
- Executive summary:
The dissociation constant of the test material was determined in accordance with the standardised guideline OECD 112 using the spectrophotometric titration method. Under the conditions of the test, an initial estimation of the dissociation constant produced at extremely underestimated value for this substance (6.69) whereas the pKa determined from the experimental data was 12.39 (acidic) at 20 °C.
Reference
The estimated pKa value from the calculation with the ACD/pKa software was 6.69 in the range from 0 to 12. However the actual pKa value was expected to be significantly higher.
From the preliminary experiments a pKa value of around 12.4 was anticipated.
The pKa was attributed to two species, the first present at pH <12.4 and the second present at pH > 12.4
Table 1: Summary of the results of the three main experiments
Experiment No. |
pKa |
1 |
12.39 |
2 |
12.39 |
3 |
12.38 |
Average ± standard deviation |
12.39 ± 0.01 |
Description of key information
pKa 12.39, 20 °C, OECD TG 112, Martin 2004
Key value for chemical safety assessment
- pKa at 20°C:
- 12.39
Additional information
The dissociation constant of the test material was determined in accordance with the standardised guideline OECD 112 using the spectrophotometric titration method. Under the conditions of the test, an initial estimation of the dissociation constant produced at extremely underestimated value for this substance (6.69) whereas the pKa determined from the experimental data was 12.39 (acidic) at 20 °C. The study was performed in line with GLP and accepted standardised guidelines with a high standard of reporting. The study was assigned a reliability score of Klimisch 1 and considered suitable for assessment as an accurate reflection of the test substance.
The available data are considered to be complete and the result determined, pKa 12.39 at 20 °C was taken forward for risk assessment.
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