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EC number: 856-079-4 | CAS number: 55860-35-0
- 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
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
Test material
- Reference substance name:
- 4-acetyl-2-methylbenzoic acid
- EC Number:
- 856-079-4
- Cas Number:
- 55860-35-0
- Molecular formula:
- C10H10O3
- IUPAC Name:
- 4-acetyl-2-methylbenzoic acid
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
Water solubilityopen allclose all
- Key result
- Water solubility:
- 0.96 g/L
- Conc. based on:
- test mat.
- Incubation duration:
- 24 h
- Temp.:
- 25 °C
- pH:
- 2.8
- Key result
- Water solubility:
- 23 g/L
- Conc. based on:
- test mat.
- Incubation duration:
- 24 h
- Temp.:
- 25 °C
- pH:
- 5.1
- Key result
- Water solubility:
- 190 g/L
- Conc. based on:
- test mat.
- Incubation duration:
- 24 h
- Temp.:
- 25 °C
- pH:
- 6.8
- Key result
- Water solubility:
- 270 g/L
- Conc. based on:
- test mat.
- Incubation duration:
- 24 h
- Temp.:
- 25 °C
- pH:
- 9
Any other information on results incl. tables
Details on results of solubility test with pure water
Sample | W1 | W3 | W5 | W2 | W4 | W6 (excluded from calculation of average) |
Amount of substance (mg) dispersed in 15.0 mL of water | 100.8 | 100.6 | 102.3 | 100.9 | 100.6 | 100.3 |
Number of days at 30 °C | 3 | 2 | 1 | 3 | 2 | 1 |
Number of days at 20 °C | 1 | 1 | 1 | 1 | 1 | 1 |
Centrifugation time (minutes) | 30 | 30 | 30 | 30 | 30 | 30 |
Centrifugation speed (G value) | 30000 | 30000 | 30000 | 48000 | 48000 | 48000 |
pH of clear solution | 2.81 | 2.80 | 2.82 | 2.78 | 2.78 | 2.80 |
Average pH value | 2.8 |
|
|
|
|
|
Water solubility (mg/L), 1st run | 993.145 | 996.766 | 890.075 | 949.060 | 971.641 | 853.110 |
Water solubility (mg/L), 2nd run | 997.217 | 997.522 | 896.056 | 952.272 | 969.658 | 848.618 |
Average water solubility (mg/L) | 995.181 | 997.144 | 893.066 | 950.666 | 970.650 | 850.864 |
Average per G value (mg/L) | 961.797 |
|
| 960.658 |
|
|
Relative standard deviation (%) | 5.54 |
|
| 5.98 |
|
|
Total average (mg/L) | 960 |
|
|
|
|
|
Total relative standard deviation (%) | 5.9 |
|
|
|
|
|
Applicant's summary and conclusion
- Conclusions:
- The solubility of the substance in pure water was 0.96 g/L at 25 °C (pH 2.8). The water solubility at 25 °C increased with pH value and was 23 g/L at pH 5.1, 190 g/L at pH 6.8 and 270 g/L at pH 9.0.
- Executive summary:
The water solubility of the test substance was studied under GLP to OECD TG 105, using the flask method.
For the main study, two dispersions, each containing about three times the amount of material necessary for saturation, were prepared in stainless steel centrifuge tubes in pure water (with a resistivity of >15 MΩ.cm and which had been filtered through a 0.45 μm filter). The contents were then equilibrated by continuous gentle shaking at 30.0 °C (± 0.5 °C). At the fourth day the temperature of the water bath was reduced to the test temperature of 20.0 °C (± 0.5 °C), at which temperature the test dispersions were then re-equilibrated by continuous gentle shaking for at least further twenty-four hours. Finally, the dispersions were centrifuged for forty minutes at 30000 G or 48000 G, as appropriate, in a centrifuge, thermostated at 20 °C. Afterwards, each centrifuge tube contained a clear, aqueous solution with undissolved, excess test item still present. Subsequently, an aliquot from each clear, centrifuged, saturated solution was removed and analyzed by high performance liquid chromatography (HPLC). The six samples thus prepared represent the six permutations of two different centrifugation accelerations with three different pre-equilibrium periods (1, 2 or 3 days) at 30.0 °C.
Centrifugation at different G values gave similar results, demonstrating that clear solutions had been obtained by centrifugation. Pre-equilibration for different lengths of time also gave similar results indicating that equilibrium had indeed been reached.
The pH of each saturated solution was determined following centrifugation.
A comparison of the retention times of the substance in the reference solutions with those in the sample solutions indicated that the identity of the test item had not altered during the experiment.
The main experiment in pure water indicated that the solubility of the substance would be so large that the buffer capacity of commercially available buffer solutions would not be sufficient to keep the pH value at the nominal value. Experiments were therefore undertaken in sodium hydroxide solution with the aim of preparing three saturated solutions of the substance with neutral, alkaline and acidic pH values.
For the experiment at neutral, basic and acidic pH values, several aliquots of test substance were added to a 15 mL centrifuge tube containing 5.0 mL of 1, 2 or 0.1 M sodium hydroxide until a suitable pH value was reached, which was then adjusted by addition of smaller volumes of 1, 2 or 0.1 M sodium hydroxide solution. The final dispersion was equilibrated by continuous gentle shaking at 20.0 ± 0.5 °C for at least twenty-four hours, then centrifuged for 15 minutes at 3000 G, thermostated at 20 °C. The centrifuge tube contained a clear, aqueous solution with undissolved, excess test item still present in the bottom. An aliquot from the clear, centrifuged, saturated solution was removed and analyzed by high performance liquid chromatography (HPLC). The pH of the clear centrifuged solution was measured for each condition tested.
The water solubility at 25 °C was determined to be 0.96 g/L in pure water (pH 2.8), 23 g/L in acidic conditions (pH 5.1), 190 g/L in neutral conditions (pH 6.8) and 270 g/L in basic conditions.
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