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EC number: 601-779-5 | CAS number: 121451-02-3
- 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
Solubility in organic solvents / fat solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- solubility in organic solvents / fat solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 11 February 2001 - 16 March 2001
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Study conducted in compliance with agreed protocols, with no or minor deviations from the standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to valid guidelines and conducted under GLP conditions.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: EPA OPPTS 830.7840 (water solubility: column elution method; shake flask method)
- Deviations:
- no
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: OECD 105 (water solubility)
- Deviations:
- no
- GLP compliance:
- yes
- Key result
- Medium:
- acetone
- Solubility:
- 425 g/L
- Temp.:
- 19 °C
- Medium:
- acetonitrile
- Solubility:
- 44.9 g/L
- Temp.:
- 19 °C
- Medium:
- other: 1,2-Dichloroethane
- Solubility:
- 20.7 g/L
- Temp.:
- 19 °C
- Medium:
- ethyl acetate
- Solubility:
- 290 g/L
- Temp.:
- 19 °C
- Medium:
- other: heptane
- Solubility:
- 0.068 g/L
- Temp.:
- 19 °C
- Medium:
- methanol
- Solubility:
- 48.9 g/L
- Temp.:
- 19 °C
- Medium:
- n-octanol
- Solubility:
- 8.1 g/L
- Temp.:
- 19 °C
- Medium:
- other: p-Xylene
- Solubility:
- 93.3 g/L
- Temp.:
- 19 °C
- Test substance stable:
- not determined
- Details on results:
- Method Verification
Both methods of sample preparation of saturated test solutions in organic solvents were evaluated for accuracy. The recovery data indicates that the methods used for sample preparation were sufficient to determine the solubility of the test material in the samples for all solvents. Recovery ranged from 82.0 to 109.2 %.
Estimation of Solubility
The solubility observed in acetone, acetonitrile, ethyl acetate and methanol were all less than 50%. Acetonitrile, ethyl acetate, and methanol solutions prepared at 5 g (test material) in 10 mL of solvent all had test material in solution that did not dissolve. After the second addition of 5 g to the acetone aliquot, the solution turned from clear to containing excess test material that did not dissolve.
Solubility in Organic Solvents
The solubility in each solvent is presented in Table 2. The test substance was considered to be at equilibrium when the difference between the last two sampling days (48 and 72 hours) was less than 15%. - Conclusions:
- Under the conditions of the test, the test material solubility in the following solvents were determined to be; acetone 425 g/L, acetonitrile 44.9 g/L, ethyl acetate 290 g/L, heptane 0.068 g/L, methanol 48.9 g/L, n-octanol 8.1 g/L, p-xylene 93.3 g/L, and 1,2-dichloroethane 20.7 g/L.
- Executive summary:
The solubility of the test material in organic solvents was determined in a GLP study performed according to a method equivalent to the standardised guidelines OECD 105 and EPA OPPTS 830.7840.
The organic solvent solubility of the test material was determined using the shake-flask method. The test material was mixed with aliquots of each organic solvent, stored at 19 °C with agitation, and then assayed by HPLC. The solubility was determined in the following solvents; acetone, acetonitrile, ethyl acetate, heptane, methanol, n-octanol, p-xylene, and 1,2-dichloroethane.
Analysis was performed by HPLC/UV. An external calibration curve was prepared by analysing standard solutions of the test material, and the concentrations of the samples were determined from the calibration curve.
Under the conditions of the test, the test material solubility in the following solvents were determined to be; acetone 425 g/L, acetonitrile 44.9 g/L, ethyl acetate 290 g/L, heptane 0.068 g/L, methanol 48.9 g/L, n-octanol 8.1 g/L, p-xylene 93.3 g/L, and 1,2-dichloroethane 20.7 g/L.
Reference
Table 2: Organic Solvent Solubility Results
Solvent |
Solubility (g/L) |
Solubility* (g/L) |
|||
24 hour |
48 hour |
72 hour |
48, 72 hour difference (%) |
||
acetone |
711.2 |
400.0 |
450.9 |
12.0 |
425 |
acetonitrile |
30.6 |
45.5 |
44.2 |
2.9 |
44.9 |
1,2-dichloroethane |
20.6 |
19.9 |
21.5 |
7.7 |
20.7 |
ethyl acetate |
477.5 |
279.2 |
301.3 |
7.6 |
290 |
heptane |
0.088 |
0.065 |
0.070 |
8.7 |
0.068 |
methanol |
71.9 |
45.7 |
52.1 |
13.3 |
48.9 |
n-octanol |
9.8 |
7.9 |
8.4 |
6.0 |
8.1 |
p-xylene |
134.0 |
88.7 |
97.9 |
9.8 |
93.3 |
* mean of 48 and 72 hour samples.
Table 3: Density of 72 Hour Saturated Solutions
Solvent |
Saturated Solvent Density (g/cm³) |
Solvent Density (g/cm³) |
Acetone |
1.0797 |
0.79 |
Acetonitrile |
0.8006 |
0.78 |
Ethyl Acetate |
1.0852 |
0.9 |
Methanol |
0.8272 |
0.79 |
p-Xylene |
0.9234 |
0.86 |
1,2 Dichloroethane |
1.2552 |
1.25 |
Description of key information
Solvent solubilities, shake flask method, acetone 425 g/L, acetonitrile 44.9 g/L, ethyl acetate 290 g/L, heptane 0.068 g/L, methanol 48.9 g/L, n-octanol 8.1 g/L, p-xylene 93.3 g/L, and 1,2-dichloroethane 20.7 g/L. OECD 105, EPA OPPTS 830.7840, Busse 2001
Key value for chemical safety assessment
Additional information
The solubility of the test material in organic solvents was determined in a GLP study performed using a method equivalent to the standardised guidelines OECD 105 and EPA OPPTS 830.7840. The study was assigned a reliability score of 1, reliable without restrictions, in line with the principles of Klimisch et al. (1997).
The organic solvent solubility of the test material was determined using the shake-flask method. The test material was mixed with aliquots of each organic solvent, stored at 19 °C with agitation, and then assayed by HPLC. The solubility was determined in the following solvents; acetone, acetonitrile, ethyl acetate, heptane, methanol, n-octanol, p-xylene, and 1,2-dichloroethane.
Analysis was performed by HPLC/UV. An external calibration curve was prepared by analysing standard solutions of the test material, and the concentrations of the samples were determined from the calibration curve.
Under the conditions of the test, the test material solubility in the following solvents were determined to be; acetone 425 g/L, acetonitrile 44.9 g/L, ethyl acetate 290 g/L, heptane 0.068 g/L, methanol 48.9 g/L, n-octanol 8.1 g/L, p-xylene 93.3 g/L, and 1,2-dichloroethane 20.7 g/L.
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