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EC number: 600-039-9 | CAS number: 10023-48-0
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 20 Sep - 27 Sep 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- log POW could not be determined by the flask method nor by the computerized calculation. Only an estimation by using a visual value for n-octanol solubility was applicable.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage conditions: Ambient temperature (10 to 30 °C)
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- < -3.1
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not measured
Reference
Results
Table 1 – Preliminary visual estimation of n-octanol solubility
Test item amount [mg] |
Added volume of n-octanol [mL] |
Total volume of n-octanol [mL] |
Stirring time [h] |
Appearance of mixture |
2.1 |
10 |
10 |
2 |
Not dissolved |
10.5 |
~ 18 |
The solubility of the test item in n-octanol was: csn-octanol< 210 mg/L.
Calculation of Partition Coefficient from Preliminary Test
The calculation was done with the result of the preliminary estimation
of water solubility determined in the study reference 4.8 -1, i.e. cswater=
286 g/L and the csn-octanol value above.
It was calculated to be: log POW< -3.1
Using KOWWIN, the calculated value was 0.9. The test item is an
inner salt and contains groups that are not taken into account in the
calculation, thus this value is not conclusive.
Due to the calculations the partition coefficient was determined based
on the ratio of the individual solubilities the test item in water and
octanol. The individual octanol solubility was determined using the
flask method.
Determination of solubility in n-octanol – Flask Method
The n-octanol solubility was calculated from the measured and unrounded
concentration values (not from the rounded values given in table 2).
Table 2 – n-octanol Solubility Experiments of the Test Item
Experiment |
24 h experiment |
48 h experiment |
72 h experiment |
Blank experiment (72 h) |
Test item amount [mg] |
55.4 |
53.8 |
55.0 |
-- |
Octanol amount [mL] |
50 |
|||
Stirring time at 30 °C [h] |
24 |
48 |
72 |
72 |
Dilution factor |
12.5 |
|||
Measured concentration [mg/L] |
0.952 |
1.197 |
0.794 |
-- |
Mean concentration [mg/L] |
0.954 |
1.199 |
0.801 |
-- |
n-octanol solubility [g/L] |
0.012 |
0.015 |
0.010 |
-- |
Chromatograms of test item experiments showed several peaks. It was assumed that the test item reacted under the test conditions and so no result can be given for the test item n-octanol solubility at 20 °C.
Calculation of Partition Coefficient from Individual Solubilities
According to the HPLC chromatogram, a reaction product was detected
after the shake flask experiment. Therefore, the experimental value for
log POWwas considered.
No individual n-octanol solubility was available, only a preliminary one. To obtain an approximate value for the partition coefficient, a calculation from the water solubility test (study reference 4.8 -1) and the value from the preliminary estimation was carried out, yielding a log POW< -3.1
A KOWWIN calculation was also done.
Conclusion
The test item is an inner salt (betain). After stirring the n-octanol
flask, an additional peak appeared in the chromatogram. Thus it is
assumed the test item reacts under the test conditions and that the
flask method might not be applicable.
Calculation programs such as KOWWIN generate theoretical values of log POW, but this program was mainly designed for organic compounds that usually show no reaction under the test conditions. Therefore, the calculation with KOWWIN might not be applicable.
From a scientific point, no reliable log POWcan be determined, neither by the flask method nor by the computerized calculation. Only an estimation by using a visual value for n-octanol solubility seems to be applicable and gives a rough value of: log POW< -3.1.
Description of key information
Log Pow could not be determined by the flask method nor by the computerized calculation. Only an estimation using a visual value for n-octanol solubility was applicable. Consequently, the experimental result of log Pow < -3.1 is not fully reliable.
Three QSAR estimations were done using VEGA 1.1.3, ALogP v1.0.0; MLog P v.1.0.0 and EPI Suite v4.11, KOWWIN v1.68. The predicted partition coefficient results were as follows:
MLogP: log Pow = 0.39
ALogP: log Pow = -1.16
EPI Suite, KOWWIN: log Pow = -1.86
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.39
Additional information
The key result given as log Pow < 0.39 is used in a weight of evidence approach (QSAR using the software VEGA 1.1.3, MLog P v.1.0.0).
It was chosen as it is the highest estimated log Pow value, thus it is reported as a worst case scenario.
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