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EC number: 267-023-8 | CAS number: 67762-55-4
- 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:
- Experimental starting date: 09 February 2021 Experimental completion date: 10 September 2021
- Reliability:
- 1 (reliable without restriction)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- Principles of method if other than guideline:
- The determination was carried out by the flask method, using a procedure designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.
Purified Water: Reverse osmosis water with a resistivity of greater than 15 MΩ. - GLP compliance:
- yes
- Type of method:
- flask method
- Specific details on test material used for the study:
- Identification:ALKENES, C15-18 ALPHA-, SULFURIZED
CAS number: 67762-55-4
EC number: 267-023-8
Appearance/Physical state:dark red/brown liquid
Lot number: 0720HI434
Purity: 100% UVCB
Expiry date: 01 July 2022
Storage conditions: room temperature, in the dark
The Certificate of Analysis and infrared spectrum provided by the Sponsor are presented as Annex 1 and Annex 2 respectively. (Please see Attachment 3 of this Summary) - Key result
- Remarks on result:
- other: Please see Any other information on results incl. tables section
- Conclusions:
- The water solubility of the test item could not be determined using a component specific analytical method as the detection techniques available were either not sensitive enough or specific. However, non-specific results were determined at 20.0 ± 0.5 °C using total organic carbon analysis. Please see the results in the Executive Summary Section of this Summary.
- Executive summary:
Conclusion
The water solubility of the test item could not be determined using a component specific analytical method as the detection techniques available were either not sensitive enough or specific. However, non-specific results were determined at 20.0 ± 0.5 °C using total organic carbon analysis. The results are as follows:
Table 11 Results
Nominal Loading Rate (g/L)
Concentration (mgTOC/L)
0.1
2.54
1.0
2.38
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
: WaterNT v1.01
2. MODEL (incl. version number): EpiSuite v4.11
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCC (representative structure of UVCB)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint: Water solubility in mg/L at 25°C
- Unambiguous algorithm: log WatSol (moles/L) = Σ(fi * ni) + Σ(cj * nj) + 0.24922
(n = 1128, correlation coef (r2) = 0.940, standard deviation = 0.537, avg deviation = 0.355)
where Σ(fi * ni) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of times the atom/fragment occurs in the structure) and Σ(cj * nj) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor is applied in the molecule).
- Defined domain of applicability:
--- Range of water solubility in the training set: 0.0000004 mg/L to completely soluble
--- Range of molecular weight in the training set: 30.30 to 627.62
- Appropriate measures of goodness-of-fit and robustness and predictivity:
--- Training set n=1128, r2=0.940, SD=0.537, average deviation=0.355
--- Validatiion set n=4636, r2=0.815, SD=1.045, average deviation=0.796
5. APPLICABILITY DOMAIN
- Molecular weight:486.95, in domain
- Similarity with analogues in the training set: Unable to determine from the documentation provided in EpiSuite
6. ADEQUACY OF THE RESULT
The prediction is within domain and the model is well-established and reliable. Therefore, the prediction is considered valid.
Additional water solubility predictions for other structures are provided in the attached document. - Water solubility:
- 0 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
Referenceopen allclose all
Results
Preliminary Test
The preliminary estimates of the water solubility at 20.0 ± 0.5 °C are as follows:
Table 5 Preliminary Results
Nominal Loading Rate (g/L) |
Concentration (mg/L) |
Solution pH |
|
Ion: 267.2 m/z |
Ion: 281.3 m/z |
||
0.1 |
12.9 |
4.92 |
7.1 |
1.0 |
18.1 |
4.90 |
7.1 |
Main Test
Typical chromatography is presented in Appendix 1. (Please see Attachment 1 of this Summary).
The peak areas relating to the standard and sample solutions are shown in the following table:
Table 6 Main Test 1 Peak Areas
Solution |
Analyte Peak Area (Counts) |
|||
Ion: 267.3 m/z |
Ion: 281.3 m/z |
|||
Injection 1 |
Injection 2 |
Injection 1 |
Injection 2 |
|
Matrix blank |
none detected |
none detected |
none detected |
none detected |
Standard 5.16 x 102 mg/L |
2.08 x 103 |
2.30 x 103 |
6.30 x 103 |
4.85 x 103 |
Standard 0.103 mg/L |
4.11 x 103 |
3.58 x 103 |
1.08 x 104 |
1.17 x 104 |
Standard 0.516 mg/L |
1.47 x 104 |
1.43 x 104 |
5.16 x 104 |
5.28 x 104 |
0.1 g/L Sample 1A |
8.70 x 103 |
7.80 x 103 |
9.70 x 103 |
8.14 x 103 |
0.1 g/L Sample 1B |
8.36 x 103 |
9.27 x 103 |
9.14 x 103 |
1.01 x 104 |
0.1 g/L Sample 2A |
2.22 x 104 |
2.26 x 104 |
2.30 x 104 |
2.20 x 104 |
0.1 g/L Sample 2B |
2.37 x 104 |
2.32 x 104 |
2.34 x 104 |
1.98 x 104 |
0.1 g/L Sample 3A |
3.41 x 104 |
3.25 x 104 |
3.71 x 104 |
3.73 x 104 |
0.1 g/L Sample 3B |
3.11 x 104 |
3.23 x 104 |
3.51 x 104 |
3.63 x 104 |
Standard 1.03 mg/L |
2.52 x 104 |
2.78 x 104 |
1.01 x 105 |
9.85 x 104 |
Standard 1.01 mg/L |
2.86 x 104 |
2.79 x 104 |
1.01 x 105 |
1.02 x 105 |
1.0 g/L Sample 1A |
8.14 x 104 |
8.43 x 104 |
8.18 x 104 |
8.51 x 104 |
1.0 g/L Sample 1B |
4.42 x 104 |
4.47 x 104 |
4.52 x 104 |
4.27 x 104 |
1.0 g/L Sample 2A |
6.72 x 104 |
6.85 x 104 |
6.64 x 104 |
6.63 x 104 |
1.0 g/L Sample 2B |
6.68 x 104 |
6.56 x 104 |
6.69 x 104 |
6.73 x 104 |
1.0 g/L Sample 3A |
5.65 x 104 |
5.59 x 104 |
5.69 x 104 |
5.40 x 104 |
1.0 g/L Sample 3B |
5.36 x 104 |
5.43 x 104 |
5.02 x 104 |
4.84 x 104 |
Standard 2.58 mg/L |
6.52 x 104 |
6.87 x 104 |
2.54 x 105 |
2.49 x 105 |
Standard 5.16 mg/L |
1.35 x 105 |
1.34 x 105 |
4.76 x 105 |
4.78 x 105 |
Table 7 Main Test 2 Peak Areas
Solution |
Analyte Peak Area (Counts) |
|||
Ion: 253.3 m/z |
Ion: 267.3 m/z |
Ion: 281.3 m/z |
Ion: 295.3 m/z |
|
Matrix blank |
none detected |
none detected |
none detected |
none detected |
Standard 5.08 x 102 mg/L |
3.67 x 103 |
6.33 x 103 |
5.88 x 103 |
6.30 x 103 |
Standard 0.102 mg/L |
7.21 x 103 |
9.88 x 103 |
1.03 x 104 |
7.48 x 103 |
Standard 0.508 mg/L |
3.54 x 104 |
4.84 x 104 |
4.79 x 104 |
3.77 x 104 |
Standard 1.02 mg/L |
6.68 x 104 |
9.09 x 104 |
9.45 x 104 |
6.50 x 104 |
Standard 1.03 mg/L |
5.92 x 104 |
9.68 x 104 |
9.90 x 104 |
6.98 x 104 |
Standard 1.02 mg/L |
6.41 x 104 |
8.48 x 104 |
8.78 x 104 |
6.49 x 104 |
Standard 1.03 mg/L |
6.28 x 104 |
9.40 x 104 |
9.24 x 104 |
6.57 x 104 |
Standard 2.54 mg/L |
1.67 x 105 |
2.17 x 105 |
2.36 x 105 |
1.69 x 105 |
Standard 5.08 mg/L |
2.96 x 105 |
4.06 x 105 |
4.31 x 105 |
3.10 x 105 |
1.0 g/L Sample 1 |
2.60 x 104 |
none detected |
2.32 x 103 |
5.28 x 103 |
0.1 g/L Sample 1 |
3.03 x 104 |
1.25 x 104 |
2.91 x 104 |
2.47 x 104 |
1.0 g/L Sample 2 |
5.57 x 104 |
2.83 x 104 |
4.42 x 104 |
5.45 x 104 |
0.1 g/L Sample 2 |
7.03 x 103 |
7.24 x 103 |
1.33 x 104 |
1.93 x 104 |
1.0 g/L Sample 3 |
2.98 x 105 |
2.74 x 105 |
8.70 x 105 |
1.28 x 105 |
0.1 g/L Sample 3 |
3.00 x 104 |
1.55 x 104 |
2.93 x 104 |
4.17 x 104 |
The calibration plots are presented in Appendix 2 (Please see Attachment 2 of this Summary).
The concentration of test item in the sample solutions is shown in the following tables:
Table 8 Main Test 1 Results (LC-MS-MS)
Nominal Loading Rate (g/L) |
Sample Number |
Time Shaken at |
Concentration (mg/L) |
Solution pH |
|
Ion: 267.2 m/z |
Ion: 281.3 m/z |
||||
0.1 |
1 |
24 |
3.05 |
0.913 |
6.8 |
2 |
48 |
8.58 |
2.18 |
6.8 |
|
3 |
72 |
12.3 |
3.61 |
7.0 |
|
1.0 |
1 |
24 |
24.3 |
6.36 |
6.8 |
2 |
48 |
25.6 |
6.65 |
6.7 |
|
3 |
72 |
21.0 |
5.21 |
7.0 |
Table 9 Main Test 2 Results (LC-MS-MS)
Nominal Loading Rate (g/L) |
Sample Number |
Time Shaken at |
Concentration (mg/L) |
Solution pH |
|||
Ion: 253.3 m/z |
Ion: 267.3 m/z |
Ion: 281.3 m/z |
Ion: 295.3 m/z |
||||
0.1 |
1 |
96 |
23.0 |
3.74 |
2.87 |
0.683 |
5.8 |
2 |
120 |
3.27 |
0.466 |
1.01 |
0.506 |
5.8 |
|
3 |
144 |
22.7 |
5.62 |
2.88 |
1.24 |
5.7 |
|
1.0 |
1 |
96 |
19.3 |
n/a |
<0 |
0.0485 |
5.4 |
2 |
120 |
44.5 |
13.6 |
4.63 |
1.66 |
5.4 |
|
3 |
144 |
249 |
167 |
101 |
4.07 |
5.5 |
The concentration of dissolved carbon in the sample solutions is shown in the following table:
Table 10 Main Test 2 Results (TOC)
Nominal Loading Rate (g/L) |
Sample Number |
Time Shaken at |
Concentration (mgTOC/L) |
Mean Concentration (mgTOC/L) |
0.1 |
1 |
96 |
2.12 |
2.54 |
2 |
120 |
2.39 |
||
3 |
144 |
3.11 |
||
1.0 |
1 |
96 |
2.73 |
2.38 |
2 |
120 |
1.89 |
||
3 |
144 |
2.54 |
Description of key information
The water solubility of the test item could not be determined using a component specific analytical method as the detection techniques available were either not sensitive enough or specific. Therefore, it was necessary to predict the solubility for a respresentative constituent using QSAR models.
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
Two water solubility studies have been conducted; the water solubility study was repeated after an ECHA decision and the result was the same in both cases, i.e., that it was not analytically feasible to determine water solubility. In consideration of the most recent study, which was completed in 2022, the following points should be considered with regards to the analytical feasibility of determining water solubility. Firstly, although in the initial test, samples were clear after centrifugation, this was not the case for the second test; a definitive Tyndall beam effect was observed, which remained after filtration. Therefore, sample cannot be considered a true solution, but may instead be forming colloidal dispersions. Therefore, analytical measurements of solubility cannot be considered reliable.
As component-specific analysis was not possible, investigation of solubility was also considered using the non-specific analysis of TOC. Using this analysis, the mean TOC concentrations were similar at the two tested loading rates (0.1 and 1 mg/L), but was actually slightly lower at the higher loading rate of 1 mg/L. This indicates that the test substance was not contributing to the mean measured TOC concentrations. As such, non-specific analysis also does not allow determination of water solubility.
Therefore, as it was not possible to determine water solubility in an experimental environment, predictive tools (QSARs) were used to estimate water solubility.
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