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EC number: 265-449-9 | CAS number: 65113-55-5
- 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:
- key study
- Study period:
- From 2022-12-02 to 2023-01-24
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Key result
- Water solubility:
- >= 15 - <= 660 µg/L
- Temp.:
- 20 °C
- pH:
- 6.99
- Conclusions:
- The solubility of test item was determined at 20 +/- 0.5 °C to be in the range of 15 - 660 µg/L (pH 6.990).
- Executive summary:
The water solubility of test item was determined according to OECD guideline 105 (1995) and Council Regulation (EC) No. 260/2014, Method A.6.
The solubility of the test item was determined using the flask method at 20 ± 0.5 °C with pre‑incubation at 30 ± 0.5 °C.
The analytical method (LC‑MS/MS, external standard) for the determination of the test item was validated and tested with satisfactory results in regard to linearity, lowest calibration level, limit of quantification, accuracy, precision, stability, specificity, and procedural recovery.
The water solubility of the test item was determined to be in the range of 15 ‑ 660 µg/L (20 °C, pH 6.990).
Centrifugation as a method for the phase separation was excluded by the results of the preliminary investigations.
The analyses of the definitive testing showed that the filtration did not lead to homogenous results, even if no Tyndall effects could be observed.
There is no better method available for the determination of the water solubility. The general solubility of the test item may be estimated within a range with the data obtained.
Reference
Check of temperature
Table 1: Temperature at Pre‑Incubation (30 C) and Thermostatisation Phase (20 C) (measured hourly)
Intended temperature [°C] | Measured temperature [°C] | ||
min. | max. | Mean value ± SD | |
30.0 ± 0.5 | 30.03 | 30.09 | 30.05 ± 0.02 |
20.0 ± 0.5 | 19.95 | 20.05 | 19.98 ± 0.02 |
The pH‑values were determined with the remaining test item mixtures in the original test vessels, which were kept constant at 20± 0.5 C.
Test temperature [°C] | Pre‑incubation time [h] | Replicate | Measured pH | Mean value |
20 | 24 | 1 | 7.025 | 6.990 |
2 | 6.994 | |||
48 | 1 | 7.085 | ||
2 | 6.993 | |||
72 | 1 | 6.921 | ||
2 | 6.923 | |||
Control | 7.063 | - |
Check of Tyndall effects
No Tyndall effects were observed for any test item sample.
No significant signals were obtained for the control sample
Table 3: Water Solubility Results at 20 °C for the Dimethyl Ammonium Component
Preincubation time | Replicate No. | Test item [µg/L] | |
Concentration1) | Mean | ||
24 h | 1 | 2.829 | 11.412 |
2 | 19.994 | ||
48 h | 1 | 24.935 | 45.354 |
2 | 71.772 | ||
72 h | 1 | 3.689 | 13.207 |
2 | 22.756 | ||
Mean (24 - 72 h) |
|
| 24.324 |
Deviation [%] (24 - 72 h)2) | 324 |
Table 4: Water Solubility Results at 20°C for the Benzylsulphonate Component
Preincubation time | Replicate No. | Test item [µg/L] | |
Concentration1) | Mean | ||
24 h | 1 | 162.287 | 340.529 |
2 | 518.771 | ||
48 h | 1 | 561.354 | 2857.914 |
2 | 5154.475 | ||
72 h | 1 | 483.240 | 760.175 |
2 | 1037.109 | ||
Mean (24 - 72 h) |
|
| 1320 |
Deviation [%] (24 - 72 h)2) | 739 |
1) Mean value of two injections, dilution factor of 2 and exact weight of the standard taken into account
2) Calculated according to formula 1
Results : The analysis showed no valid results with highly varying concentrations with no correspondence of the incubation time.
Re‑Analysis with Changed Sample Preparation
Preface : The measured concentrations for the two injections of the same sample showed no significant change and thus the samples were only injected once. The following additional changes were made. Please note that the method with these changes were not fully validated
Dilution medium : All samples, including calibration standards, were prepared in pure acetonitrile
Injection volume: 1 µL (instead of 4 µL)
Calibration range: 0.5 – 100 µg/L (instead of 0.1 – 10 µg/L)
Sample preparation : For each replicate sample, a vial with a volume of at least 1.5 mL were filled with 0.75 mL acetonitrile and weighed. Approx. 0.75 mL of the filtrate were directly given into the pre-filled vials. The exact volume of the filtrate was determined by determining of the difference in weight (assuming a density of the filtrate of 1 g/mL), corresponding to a nominal dilution factor of 2. The exact dilution factor was calculated taking the respective volumes into account. This sample was further diluted with dilution factors of 2 (0.4 mL of the sample with 0.4 mL acetonitrile) and 5 (0.2 mL sample and 0.8 mL acetonitrile), respectively, leading to a total of 3 diluted samples with respective dilution factors of 2, 4 and 10 for each of the replicates.
Table 5: Results of the Re‑Analysis for the Dimethyl Ammonium Component
Preincubation time | Replicate No. | Total dilution factor | ||
2 | 4 | 10 | ||
Concentration1)[µg/L] | ||||
24 h | 1 | 14.7 | 81.7 | 24.5 |
2 | 90.3 | 145.2 | 146.4 | |
48 h | 1 | 118.7 | 171.9 | 162.2 |
2 | 298.7 | 606.5 | 660.0 | |
72 h | 1 | 27.1 | 50.4 | 54.6 |
2 | 97.7 | 172.3 | 143.5 |
1) Dilution factors and exact weight of the standard taken into account
Table 6: Results of the Re‑Analysis for the Benzylsulphonate Component
Preincubation time | Replicate No. | Total dilution factor | ||
2 | 4 | 10 | ||
Concentration1) | ||||
24 h | 1 | 14.7 | 52.1 | 20.0 |
2 | 102.6 | 76.2 | 105.4 | |
48 h | 1 | 130.8 | 117.5 | 122.0 |
2 | 496.9 | 506.1 | 489.4 | |
72 h | 1 | 38.8 | 33.8 | 30.5 |
2 | 183.9 | 159.4 | 135.3 |
1) Dilution factors and exact weight of the standard taken into account
Results: The re‑analysis, with minimized effects of the sample preparation, did not improve the homogeneity of the results. Additionally, another issue occurred in that for some samples the results were not homogenous for the different dilution factors (which were taken into account in the tables given above).
Re‑Analysis of Several Aliquots of a Single Replicate (non GLP)
Preface : As a test for the repeatability of the sample preparation, a total of 6 aliquot samples were prepared in the same manner as described in part 5.5 from a single replicate sample of the water solubility test. Replicate 1 of the samples with the pre-incubation time of 48 h was used.
The analysis was performed using only 3 concentrations for calibration (1, 10 and 100 µg/L)
Table 7: Analysis of six Aliquots for one Replicate for the Dimethyl Ammonium Component
Replicate No. | Dimethyl Ammonium Component | Benzylsulphonate Component |
| Concentration1)[µg/L] | |
1 | 118.6 | 75.0 |
2 | 134.5 | 83.1 |
1 | 181.4 | 125.4 |
2 | 172.1 | 92.7 |
1 | 104.2 | 58.7 |
2 | 120.3 | 67.6 |
Mean | 138.5 | 83.8 |
SD | 31.3 | 23.6 |
RSD [%] | 22.6 | 28.1 |
1) Exact dilution factors taken into account
Results : The analysis showed that even aliquots of the same sample are varying with a relative standard deviation of approx. 23%, even if the results are in the same range.
Description of key information
The substance is insoluble
Key value for chemical safety assessment
- Water solubility:
- 0.66 mg/L
- at the temperature of:
- 20 °C
Additional information
The water solubility has been determined within a range between 15 to 660 µg/L according to the OECD 105. For the chemical safety assessment, the key value of 066 mg/L has been selected to represent the worst case scenario.
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