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EC number: 257-479-6 | CAS number: 51858-17-4
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Cross-reference
- Reason / purpose for cross-reference:
- read-across source
Reference
- 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
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- flask method
- Key result
- Water solubility:
- 259.9 g/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- >= 6.5 - <= 6.6
Preliminary test
The preliminary test at room temperature showed that the water solubility of the test item was between 27.1 g/L and 61.0 g/L. The observations of the preliminary test are summarized below:
Table: Preliminary test for the water solubility
Amount of test item [mg] |
Total volume of added water [mL] |
Stirring time [min] |
Remark |
97.6 |
0.1 |
-- |
Not dissolved |
0.6 |
-- |
Not dissolved |
|
1.6 |
-- |
Not dissolved |
|
3.6 |
-- |
Dissolved |
The solubility of the test item in water at room temperature was estimated to be > 27.1 g/L and < 61.0 g/L. Therefore, the flask method was performed.
Main test (flask method)
For the main test three flasks were prepared with an amount of test item and water, and one flask only with water. After stirring and centrifugation the aqueous phases were measured by means of HPLC. The solution of each flask was measured twice. The results of these measurements are shown below:
Table: Results of the flask method
Flask |
1b |
2a |
3a |
4a (blank) |
Measured value [mg/L] |
58.56 / 57.80 |
60.14 / 60.74 |
58.64 / 59.22 |
0 / 0 |
Aliquot of the flask [mL] |
0.1 |
0.1 |
0.1 |
0.1 |
Total volume after 1stdilution [mL] |
100 |
100 |
100 |
100 |
Aliquot of the 1stdilution [mL] |
0.2 |
0.2 |
0.2 |
0.2 |
Total volume after 2nddilution [mL] |
1 |
1 |
1 |
1 |
Water solubility [g/L] |
292.8 / 289.0 |
300.7 / 303.7 |
293.2 / 296.1 |
0 / 0 |
Average water solubility [g/L] |
290.9 |
302.2 |
294.6 |
0 |
Mean value of the water solubility [g/L] |
259.9 |
0 |
||
Standard deviation [g/L] |
5.8 |
-- |
||
Relative standard deviation [%] |
2.0 |
-- |
||
The values represented in the table are rounded values. The calculation was carried out with the original not rounded values. |
To verify the accuracy of the analytical method a fresh prepared standard solution (prepared with the test item) was measured in between the samples of the flask method. The results of these measurements are shown below:
Table: Measurement of standard solution
Standard solution (nominal value [mg/L] |
Measured value [mg/L] |
Repeatability [%] |
Ü-1 (57.0) |
58.5 |
102.6 |
52.4 |
91.9 |
|
58.0 |
101.7 |
|
Ü-2 (80.0) |
79.0 |
98.7 |
80.6 |
100.7 |
|
77.2 |
96.5 |
|
79.1 |
98.9 |
The recovery rate of the measured standard solutions was in the range from 91.9 % to 102.6 % which shows a good accuracy of the analytical method.
Final results
According to OECD Test Guideline 105 (1995) and Regulation EC No. 440/2008 Method A.6., the water solubility at 20 °C of the test item is as follows:
cS= 259.9 g/L
RSD = 2.0 %
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- estimation method according Appendix 1 of EU Method A.8
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: OECD 105
- Version / remarks:
- The solubility of the substance in n-octanol was determined with flask method according to OECD Guideline 105
- GLP compliance:
- not specified
- Type of method:
- estimation method (solubility ratio)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Dipotassium dihydrogen 4-[5-[3-carboxylato-5-hydroxy-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-4,5-dihydro-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazole-3-carboxylate
- EC Number:
- 257-479-6
- EC Name:
- Dipotassium dihydrogen 4-[5-[3-carboxylato-5-hydroxy-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl]penta-2,4-dienylidene]-4,5-dihydro-5-oxo-1-(4-sulphonatophenyl)-1H-pyrazole-3-carboxylate
- Cas Number:
- 51858-17-4
- Molecular formula:
- C25H16N4O12S2.2K
- IUPAC Name:
- dipotassium dihydrogen 4-{5-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)-1,5-dihydro-4H-pyrazol-4-ylidene]penta-1,3-dien-1-yl}-5-hydroxy-1-(4-sulfonatophenyl)-1H-pyrazole-3-carboxylate
- Test material form:
- solid: crystalline
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- < -3.1
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not reported
Any other information on results incl. tables
Preliminary tests
The preliminary test at room temperature showed that the n-octanol solubility of the test item seemed to be below 0.2 g/L. The observations of the preliminary test are summarized in the below table:
Table: Preliminary test for the n-octanol solubility
Amount of test item [mg] |
Total volume of added octanol [mL] |
Stirring time at RT [h] |
Remark |
124.0 |
10 |
0.7 |
Not dissolved |
60 |
18 |
Not dissolved |
|
19.9 |
100 |
23 |
Not dissolved |
With the estimated values of the water solubility determined in the preliminary test in project CSL-17 -1555.03 (27.1 to 61.0 g/L of the test item) and the estimated solubility in n-octanol from this preliminary test, the partition coefficient can be estimated to be below -2.0.
For the determination of the log Pow in this range the determination of the solubilities in water and n-octanol is recommended.
Thus, the determination of the log Pow was carried out by determining the solubility in n-octanol by means of the flask method, which is also used for the determination of the water solubility.
Main Test (flask method)
For the main test three tasks were prepared with an amount of test item an n-octanol, and one flask only with n-octanol. From these solutions, DAD-spectra were measured in the HPLC. Both spectra showed a similar absorption with a maximum at approx. 630 nm.
The mixtures in the flasks were stirred for 24 to 72 h at 30 °C and subsequently for 24 h at 20 °C. After the test the colour of the solutions changed to brown and the solutions were centrifuged. It was observed that the test solutions showed a different absorption spectrum, in which the maximum at 630 nm did not exist anymore.
It seemed that the test item reacted with n-octanol to another substance which showed a different absorption spectrum. Thus, an analytical determination of the concentration of the test item was not possible and the solubility of the test item in n-octanol could not be determined quantitatively.
Final results
In accordance with Regulation EC No. 440/2008 Method A.8. and OECD 105, the partition coefficient at 20 °C of the test item was estimated from the solubility in water of 259.9 g/L, and the solubility in n-octanol of <0.2 g/L, which was determined in the preliminary test of this study, to be:
Pow < 7.70 x 10-4
log Pow < -3.1
Applicant's summary and conclusion
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