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Physical & Chemical properties

Water solubility

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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

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
~ 30 ºC (hours)

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
~ 30 ºC (hours)

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
~ 30 ºC (hours)

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
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

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.