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EC number: 947-953-7 | CAS number: -
- 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
- Study period:
- 2018-03-19 to 2018-03-26
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Cross-reference
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2018-03-19 to 2018-03-28
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 1995
- Deviations:
- yes
- Remarks:
- Gel formation was observed when large volumes of test material are dissolved in water. Therefore, it was not possible to weigh the fivefold saturation concentration of the test item in water in order to perform a main study as described in the guidelines.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- 2014
- Deviations:
- yes
- Remarks:
- Gel formation was observed when large volumes of test material are dissolved in water. Therefore, it was not possible to weigh the fivefold saturation concentration of the test item in water in order to perform a main study as described in the guidelines.
- GLP compliance:
- yes
- Type of method:
- flask method
- Key result
- Water solubility:
- > 500 g/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- 9.03
- Details on results:
- By means of visual assessment, the transition point from gel-like to dissolved solution was determined. The content of the first completely dissolved solution was determined by LC-MS-MS. The test item concentration in this solution was determined as 493.4 g/L at 20.0 °C.
The measured water solubility is no definitive value but only a limit solubility. The higher concentred solutions were not able to determine because of the high viscosity.
Therefore, water solubility of test item was estimated to lie at or above this value and therefore stated as > 500 g/L. - Conclusions:
- The water solubility of the test item was estimated to be > 500 g/L at 20.0 °C.
- Executive summary:
In the current study the water solubility of the test item was determined by visual assessment and subsequent measurement using LC-MS/MS. Due to the surface tension properties of the test item, deviations to OECD 105, flask method were required.
The first main test was aborted because gel formation hampered the assessment of the water solubility. In a second main test, flasks with a loading rate of 200 to 2000 mg/L were shaken for 25h. The transition point from gel-like to dissolved solution was determined by visual assessment. The content of the first completely dissolved solution was determined by LC-MS/MS.
The measured water solubility is no definitive value but only a limit solubility. The higher concentred solutions were not able to determine because of the high viscosity. Therefore, water solubility of test item was estimated to lie at or above this value and therefore stated as > 500 g/L at 20.0 °C.
Observations main study at room temperature:
Flask |
g test item |
mL H2O |
Appearance |
Tyndall effect |
Viscosity |
pH |
1 |
10.0012 |
5 |
turbid |
not tested |
high viscous |
- |
2 |
10.0016 |
10 |
turbid |
not tested |
high viscous |
8.82 |
3 |
10.0006 |
20 |
clear liquid |
yes |
slightly viscous |
9.03 |
4 |
10.0014 |
25 |
clear liquid |
yes |
not viscous |
9.00 |
5 |
10.0010 |
30 |
clear liquid |
yes |
not viscous |
8.99 |
6 |
10.0001 |
35 |
clear liquid |
yes |
not viscous |
9.04 |
7 |
10.0011 |
40 |
clear liquid |
yes |
not viscous |
9.02 |
8 |
10.0006 |
45 |
clear liquid |
yes |
not viscous |
9.03 |
9 |
10.0011 |
50 |
clear liquid |
yes |
not viscous |
8.89 |
Data source
Referenceopen allclose all
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Guidelines for the Testing of Chemicals, Method No. 105: "Water Solubility"
- Version / remarks:
- adopted 27. Jul. 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: Commission Regulation (EU) No 260/2014 amending Regulation (EC) No 440/2008: Method A.6: "Water solubility"
- Version / remarks:
- adopted 24 January 2014
- Deviations:
- no
- Principles of method if other than guideline:
- Because the test item shows surface activity, the determination of the Partition Coefficient according OECD 107 and EU A 8 is not possible. Therefore, the determination of 1-octanol solubility was performed using a modified flask method based on OECD 105 and EU A.6 guidelines.Determination of the log Pow of the test item obtained from the individual solubility values in 1-octanol and water.
- GLP compliance:
- yes
- Type of method:
- flask method
- Remarks:
- modified based on OECD 105 and EU A.6 guidelines
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Reaction mass of Reaction product of 1-chloro-3-{[1-chloro-3-(dodecyloxy)propan-2-yl]oxy}propan-2-ol with methyl diethanolamine and [3-(dodecyloxy)-2-hydroxypropyl]bis(2-hydroxyethyl)methylammonium chloride
- IUPAC Name:
- Reaction mass of Reaction product of 1-chloro-3-{[1-chloro-3-(dodecyloxy)propan-2-yl]oxy}propan-2-ol with methyl diethanolamine and [3-(dodecyloxy)-2-hydroxypropyl]bis(2-hydroxyethyl)methylammonium chloride
- Test material form:
- other: solid, very viscous yellow paste
Constituent 1
Study design
- Analytical method:
- liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.14
- Temp.:
- 20 °C
- Remarks on result:
- other: pH not determined
- Details on results:
- - First experiment:
The mean measured test item concentrationin n-octanol was 501.1 g/L.
Since the substance was completely dissolved after three days, no maximum solubility could be determined and a second experiment was carried out.
- Second experiment:
The mean measured test item concentration in n-octanol was 693.8 g/L. A standard deviation of 48.9 g/L was calculated, giving a relative standard deviation of 7.1 %.
- Calculated Log Pow:
The water solubility determined in study 16110901G910 was used. As the determination of water solubility of test item was problematic due to gel formation when large volumes of test item were mixed with water, only a visual assessment of the water solubility with subsequent LC-MS-MS measurement was performed. The lowest possible value for water solubility was used for calculation of the log Pow. The water solubility was found to be > 500 mg/L. The Pow value was calculated as < 1.39, the log Pow was stated as < 0.14.
Applicant's summary and conclusion
- Conclusions:
- The log Pow of test item, as calculated from the solubilities in water and n-octanol, is < 0.14.
- Executive summary:
This study was performed in order to determine the partition coefficient of the test item by calculation from individual solubility values of the test item in 1-octanol and water. Because the test item shows surface activity, the determination of the partition coefficient according OECD 107 and EU A.8 is not possible. Therefore, the determination of 1-octanol solubility was performed using a modified flask method based on OECD 105 and EU A.6 guidelines.
The solubility of the test item in 1-octanol was determined by measurement of the test item concentrations using LC-MS-MS. Solubility of the test item in water was determined in a separate study.
In the pre-test using 1-octanol, solubility in the range 100 – 200 g/L was estimated. In the first main experiment, the mean measured test item concentration in three flasks was 501.1 g/L. In thesecond experiment, the test item concentration in the solutions was determined as 693.8 ± 48.9 g/L at 20.0 ± 0.3 °C. This value was used for the calculation of the partition coefficient.
The water solubility value was determined to be > 500 g/L. The Pow value was calculated as < 1.39, and the resulting limit log Pow value is < 0.14.
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