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EC number: 236-942-6 | CAS number: 13557-75-0
- 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:
- key study
- Study period:
- 2018-06-22 to 2018-09-19
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Test item: Esterlac SLL
- CAS No.: 13557-75-0
- Molecular weight: 294.37 g/mol
- Sum formula: C18H31NaO6
- Identity: 64.2% aicd value, 194 saponification number
- Physical state: Light yellow paste
- Storage: 10 °C - 30 °C - Analytical method:
- other: Atomic absorption spectroscopy (AAS)
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 0.2
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not available; calculation method
- Conclusions:
- The log Pow of the test item was estimated based on the ratio of the individual solubilities of the test item in water and n-octanol and found to be < 0.2.
- Executive summary:
The log Pow of the test item was determined according to OECD 107 and estimated based on the ratio of the individual solubilities of the test item in water and n-octanol, which were determined according to the flask method. A log Pow < 0.2 was found.
Reference
Preliminary visual estimation of the n-octanol solubility
Defined amounts of the test item were stirred with increasing volumes of n-octanol at room temperature and visually checked for any undissolved parts (Table 1).
Table 1: Results of the preliminary visual estimation of the n-octanol solubility
Amount of test item / mg |
Added volume of n-octanol / mL |
Total volume of n-octanol / mL |
Stirring time / h |
Appearance of mixture |
18.5 |
10 |
10 |
1 |
Dissolved |
524.7 |
5 |
5 |
~2 |
Not dissolved (turbid solution) |
5 |
10 |
~4 |
Not dissolved (turbid solution with solid parts) |
According to this preliminary test the solubility of the test item in n-octanol was between 2 and 52 g/L (without correction for the purity).
Calculation of the log Pow from the preliminary results
The Pow may be estimated from the saturation concentrations of n-octanol and water by the following equation:
Pow = c(n-octanol) / c(water) where c = saturation concentration in g/L
The estimated partition coefficient of the test item was calculated with the previously determined water solubility (c > 114 g/L) and the solubility in n-octanol obtained from the preliminary tests. The calculated log Pow was < -0.3.
Also the program KOWWIN was used for calculating the log Pow of the test item. The calculated log Pow was -0.1.
Due to the chemical nature of the test item (surface activity) the partition coefficient was estimated based on the ratio of the solubilities in water and n-octanol (solubility in n-octanol determined by flask method).
Determination of the solubility in n-octanol: Flask method
The individual saturation solubility of the test item in n-octanol was determined within this study. After that, the partition coefficient was estimated based on the ratio of test item solubility in n-octanol and water. The data for the evaluation are given in Table 2.
Table 2: n-octanol solubility experiments of the test item
Experiment |
24 h |
48 h |
72 h |
Blank ( 72 h) |
Amount of test item / g |
5.01 |
5.00 |
5.06 |
- |
Amount of n-octanol / mL |
20 |
20 |
20 |
20 |
Stirring time at 30 °C / h |
24 |
48 |
72 |
72 |
Measured sodium concentration / %ww |
2.7 |
2.4 |
2.5 |
0.9 |
n-octanol solubility* / g/L |
194.4 |
162.7 |
173.3 |
- |
*The test item contained approx.. 7.8% sodium (molecular mass 294.37 g/mol containing 1 sodium atom) without correction of the purity. The n-octanol solubility was calculated using the sodium content and the density of n-octanol (0.824 kg/L) and under consideration of the sodium content from the blank experiment.
The n-octanol solubility of the test item at 20 °C was determined to be 176.8 g/L.
Calculation of the partition coefficient log Pow from the individual solubilities
The water solubility of the test item was previously determined to be > 114 g/L at 20 °C. The n-octanol solubility of the test item was determined to be 176.8 g/L at 20 °C.
The partition coefficient log Pow was determined to be < 0.2.
The determination of the water solubility was associated with uncertainties. Nevertheless, the experimental results on solubility in both water and n-octanol constitute the best possible approximation to the behaviour of the test item in the respective test media and are thus considered suitable for estimating the partition coefficient. Moreover, the estimation by KOWWIN of the partition coefficient is similar to the value calculated from individual solubilities in water and n-octanol. Overall, the result for the log Pow < 0.2 is considered to be sufficiently reliable.
Description of key information
The log Pow of the test item was determined according to OECD 107 and estimated based on the ratio of the individual solubilities of the test item in water and n-octanol, which were determined according to the flask method. The calculated log Pow is 0.2.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.2
- at the temperature of:
- 20 °C
Additional information
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