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EC number: 268-071-2 | CAS number: 68002-58-4 This substance is identified by SDA Substance Name: C14-C18 dialkyl dimethyl ammonium methyl sulfate and SDA Reporting Number: 17-049-00.
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
ACD PERCEPTA Release 2016 (Build 2911 12 Jul 2016)
2. MODEL (incl. version number)
ACD/pKa Classic
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: water solubility
- Unambiguous algorithm: ACD Labs proprietary algorithm
- Principles of method if other than guideline:
- Using the ACD PERCEPTA software Release 2016 (Build 2911 12 Jul 2016), the water solubility of the main components was estimated
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Water solubility:
- <= 1 µg/L
- Conc. based on:
- act. ingr.
- Temp.:
- 23 °C
- pH:
- >= 1.7 - <= 9
- Conclusions:
- The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is <1 µg/L at room temperature (23°C) independent on pH.
- Executive summary:
The water solubility of the main components of Di-C14-18 alkyldimethyl ammonium methosulfate was estimated to be below 1 µg/L at room temperature (23°C) independent on pH using the ACD PERCEPTA software Release 2016 (Build 2911, 12 Jul 2016).
.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- flask method
- Water solubility:
- <= 0.01 g/L
- Conc. based on:
- act. ingr.
- Incubation duration:
- 10 min
- Remarks on result:
- other: no details on pH and temperature
- Details on results:
- Due to the fact that the main test according to OECD TG 105 could not be performed it is only possible to estimate the water solubility from the performed preliminary test to be in a range below 10-2 g/L.
- Conclusions:
- From the preliminary test the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is estimated to be in a range below 1E-02 g/L.
- Executive summary:
The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD Guideline 105 (flask method).
In a preliminary test the test substance was shaken for 10 minutes with increasing volumes of water (approximately 1 g of test substance with 1 mL, 2 mL, 5 mL, 10 mL, 20 mL, 100 mL of water and additionally approximately 0.1 g of test substance with 100 mL of water).
From the ratio of test substance to water of 1 g to 1 mL up to a ratio of 1 g to 100 mL gelation of the test substance was observed and at the ratio of 0.1 g to 100 mL formation of a suspension respectively emulsion was observed. Separation of the test substance from the aqueous phase by centrifugation or filtration was not possible. Therefore, the main test, where separation of the test substance from the aqueous phase is necessary, was not run.
Instead of the main test an additional test was done, where 0.1 g of test substance was shaken with 100 mL of water for 10 minutes. Subsequently 10 mL of this emulsion were diluted with water up to a volume of 100 mL and the resulting solution respectively emulsion was visually checked for turbidity. This diluted emulsion was once more diluted with water in a ratio of 10 mL to 100 mL and was visually checked for turbidity.
From the preliminary test the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is estimated to be in a range below 1E-02 g/L.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 15/09/2017 – 23/01/2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- turbidity measurement
- Deviations:
- yes
- Remarks:
- The shaking time at 30 ° C were changed from 24/48/72 h to 72/96/120 h, followed by equilibration at room temperature for 24 h
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Version / remarks:
- turbidity measurement
- Deviations:
- yes
- Remarks:
- The shaking time at 30 ° C were changed from 24/48/72 h to 72/96/120 h, followed by equilibration at room temperature for 24 h
- GLP compliance:
- no
- Type of method:
- flask method
- Water solubility:
- < 1 mg/L
- Conc. based on:
- act. ingr.
- Temp.:
- 30 °C
- Remarks on result:
- other: no data on pH
- Conclusions:
- The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined to be <1 mg/L
- Executive summary:
The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD guideline 105 (1995) and EU method A.6 (2008) with the flask method.
Concentrations above 0.05 g / 10 L show very high fluctuations in turbidity due to the effect of coagulation and formation of large droplets. Measured turbidity values of 0.01 g / 10 L at
all treatment times are higher than the corresponding blank values, therefore it is concluded that the water solubility of the test item is < 1 mg/L.
Referenceopen allclose all
Water solubility in µg/L at different pH values
Component |
pH 1.7 |
pH 4.6 |
pH 6 |
pH 7.4 |
pH 8 |
pH 9 |
N,N-dimethyl-N-octadecyloctadecan-1-aminium methyl sulfate |
0.0001 |
0.0001 |
0.0001 |
0.0001 |
0.0001 |
0.0001 |
N,N-dimethyl-N-heptadecylheptadecan-1-aminium methyl sulfate |
0.0003 |
0.0003 |
0.0003 |
0.0003 |
0.0003 |
0.0003 |
N,N-dimethyl-N-hexadecylhexadecan-1-aminium methyl sulfate |
0.0009 |
0.0009 |
0.0009 |
0.0009 |
0.0009 |
0.0009 |
N,N-dimethyl-N-octadecylheptadecan-1-aminium methyl sulfate |
0.0002 |
0.0002 |
0.0002 |
0.0002 |
0.0002 |
0.0002 |
N,N-dimethyl-N-heptadecylhexadecan-1-aminium methyl sulfate |
0.0005 |
0.0005 |
0.0005 |
0.0005 |
0.0005 |
0.0005 |
A preliminary test was run to estimate the quantity of test substance necessary to saturate the desired volume of water to run the main test.
Within this preliminary test the test substance was shaken for 10 minutes with increasing volumes of water (approximately 1 g of test substance with 1 mL, 2 mL, 5 mL, 10 mL, 20 mL, 100 mL of water and additionally approximately 0.1 g of test substance with 100 mL of water).
From the ratio of test substance to water of 1 g to 1 mL up to a ratio of 1 g to 100 mL gelation of the test substance was observed and at the ratio of 0.1 g to 100 mL formation of a suspension respectively emulsion was observed.
Separation of the test substance from the aqueous phase by centrifugation or filtration was not possible. Therefore, the main test, where separation of the test substance from the aqueous phase is necessary, was not run anymore.
Instead of the main test an additional test was done, where 0.1 g of test substance was shaken with 100 mL of water for 10 minutes. Subsequently 10 mL of this emulsion were diluted with water up to a volume of 100 mL and the resulting solution respectively emulsion was visually checked for turbidity. This diluted emulsion was once more diluted with water in a ratio of 10 mL to 100 mL and was visually checked for turbidity.
After shaking of the test substance with water in the below given ratios for 10 minutes the following observations were made.
Ratio of test substance to water |
Observation |
1 g + 1 mL |
Gelation |
1 g + 2 mL |
Gelation |
1 g + 5 mL |
Gelation |
1 g + 10 mL |
Gelation |
1 g + 20 mL |
Gelation |
1 g + 100 mL |
Gelation |
0.1 g + 100 mL |
Suspension / Emulsion |
0.1 g / 1000 mL |
Turbidity |
0.1 g /10000 mL |
Visually no turbidity observable |
Description of key information
<1 mg/L at 30°C (OECD TG 105, turbidity measurement)
Key value for chemical safety assessment
- Water solubility:
- 1 mg/L
- at the temperature of:
- 30 °C
Additional information
The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD Guideline 105 (flask method).
In a preliminary test the test substance was shaken for 10 minutes with increasing volumes of water (approximately 1 g of test substance with 1 mL, 2 mL, 5 mL, 10 mL, 20 mL, 100 mL of water and additionally approximately 0.1 g of test substance with 100 mL of water).
From the ratio of test substance to water of 1 g to 1 mL up to a ratio of 1 g to 100 mL gelation of the test substance was observed and at the ratio of 0.1 g to 100 mL formation of a suspension respectively emulsion was observed. Separation of the test substance from the aqueous phase by centrifugation or filtration was not possible. Therefore, the main test, where separation of the test substance from the aqueous phase is necessary, was not run.
Instead of the main test an additional test was done, where 0.1 g of test substance was shaken with 100 mL of water for 10 minutes. Subsequently 10 mL of this emulsion were diluted with water up to a volume of 100 mL and the resulting solution respectively emulsion was visually checked for turbidity. This diluted emulsion was once more diluted with water in a ratio of 10 mL to 100 mL and was visually checked for turbidity. From the preliminary test the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is estimated to be in a range below 1E-02 g/L.
In an additional test, the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD guideline 105 (1995) and EU method A.6 (2008) with the flask method.
Concentrations above 0.05 g / 10 L show very high fluctuations in turbidity due to the effect of coagulation and formation of large droplets. Measured turbidity values of 0.01 g / 10 L at
all treatment times are higher than the corresponding blank values, therefore it is concluded that the water solubility of the test item is < 1 mg/L.
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