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Registration Dossier
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EC number: 306-529-6 | CAS number: 97281-29-3
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- From November 09, 2017 to March 01, 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- does not seem to fit with the expected behaviour of the test substance, given its composition and structure.
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Guideline 115: Surface Tension of Aqueous Solutions
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A5: Surface tension
- Version / remarks:
- 30 May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Below the CMC, a surfactant is considered to be thermodynamically soluble in the water; whereas above the CMC, the solubility of a surfactant in water has been exceeded and the excess surfactant aggregates to form micelles. These micelles have significantly less effect on the surface tension of a solution and are considered not to be in solution. Thus, the water solubility of a surfactant may be expressed in terms of the CMC.
- GLP compliance:
- no
- Remarks:
- The study was conducted in a facility which operates in accordance with Good Laboratory Practice principles; however no claim of GLP compliance was intended nor is made for this study
- Type of method:
- other: by determining the surface tension of a range of aqueous sample solutions of differing concentration
- Key result
- Water solubility:
- ca. 600 mg/L
- Conc. based on:
- test mat.
- Incubation duration:
- ca. 19.25 h
- Temp.:
- 20 °C
- pH:
- ca. 4.7 - ca. 5.29
- Remarks on result:
- other: Water solubility determined as CMC
- Details on results:
- Please see below table.
- Conclusions:
- Under the study conditions, the the CMC or water solubility of the test substance was determined to be 600 mg/L at 20.0 ± 0.5°C.
- Executive summary:
A study was conducted to determine the critical micelle concentration (i.e., water solubility equivalent for surfactants) of the test substance by determining the surface tension of a range of aqueous sample solutions of differing concentration, according to OECD Guideline 115 and EU Method A.5. Due to the surface activity of the test substance, the CMC value was considered as a water soluibility equivalent in accordance with the ECHA R.7a Guidance. Under the study conditions, the CMC or water solubility of the test substance was determined to be 600 mg/L at 20.0 ± 0.5°C (Envigo, 2018).
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well-known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Key result
- Water solubility:
- ca. 0 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average water solubility estimation using WSKOWWIN v1.42
- Key result
- Water solubility:
- ca. 0 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average water solubility estimation using WATERNT v1.01
- Conclusions:
- The estimated weighted average water solubility values of the test substance were calculated to be 9.84E-12 and 8.00E-07 mg/L, in WSKOWIN v1.42 and WATERNT v1.01 models, respectively.
- Executive summary:
The water solubility values for the test substance, di-C18-22 AAEMIM-MS, were estimated using the WSKOWIN v1.42 and WATERNT v1.01 programs of EPI Suite v4.11. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated water solubility values for the constituents ranged from 8.56E-16 to 1.25E-09 mg/L and 6.88E-07 to 8.56E-07 mg/L using WSKOWIN v1.42 and WATERNT v1.01 models, respectively. The estimated weighted average water solubility values for the overall test substance were calculated to be 9.84E-12 and 8.00E-07 mg/L using WSKOWIN v1.42 and WATERNT v1.01 models, respectively (US EPA, 2018). The estimates for the major constituents from WSKOWIN v1.42 and WATERNT v1.01 model are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
- Endpoint:
- water solubility
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Study period:
- From March 07, 2018 to March 15, 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Refer to section 13 of IUCLID for details on the read-across justification. The study with the read across substance is considered sufficient to fulfil the information requirements as further explained in the provided endpoint summary.
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Guideline 115: Surface Tension of Aqueous Solutions
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A5: Surface tension
- Version / remarks:
- 30 May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Below the CMC, a surfactant is considered to be thermodynamically soluble in the water; whereas above the CMC, the solubility of a surfactant in water has been exceeded and the excess surfactant aggregates to form micelles. These micelles have significantly less effect on the surface tension of a solution and are considered not to be in solution. Thus, the water solubility of a surfactant may be expressed in terms of the CMC.
- GLP compliance:
- no
- Remarks:
- The study was conducted in a facility which operates in accordance with Good Laboratory Practice principles; however no claim of GLP compliance was intended nor is made for this study
- Type of method:
- other: by determining the surface tension of a range of aqueous sample solutions of differing concentration
- Key result
- Conc. based on:
- test mat.
- Incubation duration:
- ca. 17.5 h
- Temp.:
- 20 °C
- pH:
- ca. 4.85 - ca. 5.84
- Remarks on result:
- other: The critical micelle concentration of the test substance at 20.0 ± 0.5 °C could not be determined
- Details on results:
- Please see below table.
- Conclusions:
- Under the study conditions, the CMC or water solubility of the read across substance could not be determined in the study at 20.0 ± 0.5°C.
- Executive summary:
A study was conducted to determine the critical micelle concentration (i.e., water solubility equivalent for surfactants) of the read across substance, 'di-C16 and C18 -unsatd. AAEMIM-MS', by determining the surface tension of a range of aqueous sample solutions of differing concentration, according to OECD Guideline 115 and EU Method A.5. Due to the surface activity of the test substance, the CMC value was considered as a water soluibility equivalent in accordance with the ECHA R.7a Guidance. Under the study conditions, the CMC or water solubility of the read acros substance could not be determined in the study at 20.0 ± 0.5°C (Envigo, 2018).
- Endpoint:
- water solubility
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Study period:
- From November 09, 2017 to February 16, 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- Refer to section 13 of IUCLID for details on the read-across justification. The study with the read across substance is considered sufficient to fulfil the information requirements as further explained in the provided endpoint summary.
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Guideline 115: Surface Tension of Aqueous Solutions
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EU Method A5: Surface tension
- Version / remarks:
- 30 May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Below the CMC, a surfactant is considered to be thermodynamically soluble in the water; whereas above the CMC, the solubility of a surfactant in water has been exceeded and the excess surfactant aggregates to form micelles. These micelles have significantly less effect on the surface tension of a solution and are considered not to be in solution. Thus, the water solubility of a surfactant may be expressed in terms of the CMC.
- GLP compliance:
- no
- Remarks:
- The study was conducted in a facility which operates in accordance with Good Laboratory Practice principles; however no claim of GLP compliance was intended nor is made for this study
- Type of method:
- other: by determining the surface tension of a range of aqueous sample solutions of differing concentration
- Key result
- Conc. based on:
- test mat.
- Incubation duration:
- ca. 16.25 - ca. 20.25 h
- Temp.:
- 20 °C
- pH:
- ca. 4.88 - ca. 6.12
- Remarks on result:
- other: The critical micelle concentration of the test substance at 20.0 ± 0.5 °C could not be determined
- Details on results:
- Please see below table.
- Conclusions:
- Under the study conditions, the CMC or water solubility of the read across substance could not be determined in the study at 20.0 ± 0.5°C.
- Executive summary:
A study was conducted to determine the critical micelle concentration (i.e., water solubility equivalent for surfactants) of the read across substance, 'di-C16-18-satd. and C18-24-unsatd. AAEMIM-MS', by determining the surface tension of a range of aqueous sample solutions of differing concentration, according to OECD Guideline 115 and EU Method A.5. Due to the surface activity of the test substance, the CMC value was considered as a water soluibility equivalent in accordance with the ECHA R.7a Guidance. Under the study conditions, the CMC or water solubility of the read across substance could not be determined in the study at 20.0 ± 0.5°C (Envigo, 2018).
Referenceopen allclose all
Results
The readings and temperatures for the sample solutions are shown in the following table:
Table1:
Surface tension values
Concentration (mg/L) |
Reading (mN/m) |
Temperature (°C) |
1.050 x 104 |
50.5 |
20.0 |
53.5 |
20.0 |
|
55.5 |
20.0 |
|
55.5 |
20.0 |
|
55.5 |
20.0 |
|
3.151 x 103 |
49.0 |
20.0 |
50.5 |
20.0 |
|
53.5 |
20.0 |
|
55.5 |
20.0 |
|
56.0 |
20.0 |
|
56.0 |
20.0 |
|
56.0 |
20. |
|
1.575 x 103 |
48.0 |
20.0 |
50.5 |
20.0 |
|
53.0 |
20.0 |
|
55.0 |
20.0 |
|
55.5 |
20.0 |
|
56.0 |
20.0 |
|
56.0 |
20.0 |
|
56.0 |
20. |
|
1.050 x 103 |
51.0 |
20.0 |
54.0 |
20.0 |
|
56.5 |
20.0 |
|
56.5 |
20.0 |
|
56.5 |
20.0 |
|
630.1 |
51.5 |
20.0 |
56.0 |
20.0 |
|
57.0 |
20.0 |
|
57.0 |
20.0 |
|
57.0 |
20.0 |
|
472.7 |
56.0 |
20.0 |
58.0 |
20.0 |
|
60.0 |
20.0 |
|
62.0 |
20.0 |
|
63.5 |
20.0 |
|
64.0 |
20.0 |
|
64.0 |
20.0 |
472.7 |
65.0 |
20.0 |
65.0 |
20.0 |
|
65.0 |
20.0 |
|
393.8 |
53.0 |
20.0 |
57.0 |
20.0 |
|
58.5 |
20.0 |
|
60.0 |
20.0 |
|
61.5 |
20.0 |
|
64.0 |
20.0 |
|
65.0 |
20.0 |
|
66.0 |
20.0 |
|
66.0 |
20.0 |
|
66.0 |
20.0 |
|
315.1 |
56.5 |
20.0 |
59.0 |
20.0 |
|
61.0 |
20.0 |
|
62.5 |
20.0 |
|
64.5 |
20.0 |
|
67.0 |
20.0 |
|
67.0 |
20.0 |
|
67.0 |
20.0 |
|
210.0 |
56.0 |
20.0 |
62.0 |
20.0 |
|
66.5 |
20.0 |
|
69.0 |
20.0 |
|
69.0 |
20.0 |
|
69.0 |
20.0 |
|
105.0 |
57.0 |
20.0 |
60.5 |
20.0 |
|
64.0 |
20.0 |
|
67.5 |
20.0 |
|
69.0 |
20.0 |
|
70.0 |
20.0 |
|
71.0 |
20.0 |
|
71.0 |
20.0 |
|
71.0 |
20.0 |
31.51 |
68.0 |
20.0 |
69.0 |
20.0 |
|
72.0 |
20.0 |
|
72.0 |
20.0 |
|
72.0 |
20.0 |
|
10.50 |
69.5 |
20.0 |
73.0 |
20.0 |
|
73.0 |
20.0 |
|
73.0 |
20.0 |
Mean surface tension values were based on the last three readings for a particular concentration which were considered to be constant.
The concentration (mg/L), log10 [concentration (mg/L)] and mean surface tension values for the sample solutions are shown in the following table:
Table 2: The concentration (mg/L), log10 [concentration (mg/L)] and mean surface tension values
Concentration |
Log10Concentration |
Mean Surface Tension (mN/m) |
Solution pH |
1.050 x 104 |
4.021 |
55.5 |
4.77 |
3.151 x 103 |
3.498 |
56.0 |
4.72 |
1.575 x 103 |
3.197 |
56.0 |
4.74 |
1.050 x 103 |
3.021 |
56.5 |
4.74 |
630.1 |
2.799 |
57.0 |
4.74 |
472.7 |
2.675 |
65.0 |
4.83 |
393.8 |
2.595 |
66.0 |
4.99 |
315.1 |
2.498 |
67.0 |
4.77 |
210.0 |
2.322 |
69.0 |
4.94 |
105.0 |
2.021 |
71.0 |
4.91 |
31.51 |
1.498 |
72.0 |
5.14 |
10.50 |
1.021 |
73.0 |
5.29 |
Line 1 (red) was not allocated any samples due to the line angle that would have been generated from the available sample concentrations. However, Line 2 (green) was generated from linear regression of 5 sample solution concentrations for which the surface tension was observed to be essentially independent of concentration. The intersection of these two lines would have given the critical micelle concentration and been calculated by solving the two equations. The graph attached in the àttached background material section`.
Line
1 equation: y = not applicable
Line 2 equation: y = -1.12x + 59.9
Instead, as it appears the CMC would be between the two concentrations of 472.7 and 630.1, a result of approx. 600 mg/L will be used.
QSAR full test results
(A) WSKOWWIN v1.42
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | WSKOW | WSKOW*xi | Domain evaluation |
| 1‐(2‐hexadecanamidoethyl)‐1‐methyl‐2‐pentadecyl‐4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate | CCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCC | 0.005097 | 1.25E-09 | 6.36E-12 | OD - Molecular weight, partition coefficient |
| 2‐heptadecyl‐1‐methyl‐1‐(2‐octadecanamidoethyl)‐ 4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | 0.169157 | 1.11E-11 | 1.87E-12 | OD - Molecular weight, partition coefficient |
| 1‐(2‐icosanamidoethyl)‐1‐methyl‐2‐nonadecyl‐4,5‐ dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCC | 0.457798 | 9.76E-14 | 4.47E-14 | OD - Molecular weight, partition coefficient |
| 1‐(2‐docosanamidoethyl)‐2‐henicosyl‐1‐methyl‐4,5‐ dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | 0.198683 | 8.56E-16 | 1.70E-16 | OD - Molecular weight, partition coefficient |
| 2‐henicosyl‐1‐(2‐hexadecanamidoethyl)‐1‐methyl‐4,5‐ dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | 0.088257 | 1.04E-12 | 9.18E-14 | OD - Molecular weight, partition coefficient |
| 2‐henicosyl‐1‐(2‐icosanamidoethyl)‐1‐methyl‐4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate | CCCCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | 0.068432 | 9.15E-15 | 6.26E-16 | OD - Molecular weight, partition coefficient |
| 2‐heptadecyl‐1‐(2‐hexadecanamidoethyl)‐1‐methyl‐4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | 0.012575 | 1.18E-10 | 1.48E-12 | OD - Molecular weight, partition coefficient |
| 1.0000000 | 9.84E-12 |
ID - In domain, MW - Molecular weight
| WSKOW | |||
| Water Sol: 1.247e-009 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C38 H77 N3 O5 S1 | Molecular weight | ||
| MOL WT : 688.11 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 12.33 | |||
| Log Kow (experimental): not available from database | Log Kow | ||
| Log Kow used by Water solubility estimates: 12.33 | OD | -3.89 | 8.27 |
| Equation Used to Make Water Sol estimate: | |||
| Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
| (used when Melting Point NOT available) | |||
| Correction(s): Value | |||
| -------------------- ----- | |||
| No Applicable Correction Factors | |||
| Log Water Solubility (in moles/L) : -14.742 | |||
| Water Solubility at 25 deg C (mg/L): 1.247e-009 | |||
| Water Sol: 1.106e-011 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C42 H85 N3 O5 S1 | Molecular weight | ||
| MOL WT : 744.22 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 14.29 | |||
| Log Kow (experimental): not available from database | Log Kow | ||
| Log Kow used by Water solubility estimates: 14.29 | OD | -3.89 | 8.27 |
| Equation Used to Make Water Sol estimate: | |||
| Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
| (used when Melting Point NOT available) | |||
| Correction(s): Value | |||
| -------------------- ----- | |||
| No Applicable Correction Factors | |||
| Log Water Solubility (in moles/L) : -16.828 | |||
| Water Solubility at 25 deg C (mg/L): 1.106e-011 | |||
| Water Sol: 9.756e-014 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CC | |||
| CHEM : | |||
| MOL FOR: C46 H93 N3 O5 S1 | Molecular weight | ||
| MOL WT : 800.33 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 16.26 | |||
| Log Kow (experimental): not available from database | Log Kow | ||
| Log Kow used by Water solubility estimates: 16.26 | OD | -3.89 | 8.27 |
| Equation Used to Make Water Sol estimate: | |||
| Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
| (used when Melting Point NOT available) | |||
| Correction(s): Value | |||
| -------------------- ----- | |||
| No Applicable Correction Factors | |||
| Log Water Solubility (in moles/L) : -18.914 | |||
| Water Solubility at 25 deg C (mg/L): 9.756e-014 | |||
| Water Sol: 8.564e-016 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCC | |||
| CCCCCC | |||
| CHEM : | |||
| MOL FOR: C50 H101 N3 O5 S1 | Molecular weight | ||
| MOL WT : 856.44 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 18.22 | |||
| Log Kow (experimental): not available from database | Log Kow | ||
| Log Kow used by Water solubility estimates: 18.22 | OD | -3.89 | 8.27 |
| Equation Used to Make Water Sol estimate: | |||
| Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
| (used when Melting Point NOT available) | |||
| Correction(s): Value | |||
| -------------------- ----- | |||
| No Applicable Correction Factors | |||
| Log Water Solubility (in moles/L) : -21.000 | |||
| Water Solubility at 25 deg C (mg/L): 8.564e-016 | |||
| Water Sol: 1.04e-012 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C44 H89 N3 O5 S1 | Molecular weight | ||
| MOL WT : 772.28 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 15.27 | |||
| Log Kow (experimental): not available from database | Log Kow | ||
| Log Kow used by Water solubility estimates: 15.27 | OD | -3.89 | 8.27 |
| Equation Used to Make Water Sol estimate: | |||
| Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
| (used when Melting Point NOT available) | |||
| Correction(s): Value | |||
| -------------------- ----- | |||
| No Applicable Correction Factors | |||
| Log Water Solubility (in moles/L) : -17.871 | |||
| Water Solubility at 25 deg C (mg/L): 1.04e-012 | |||
| Water Sol: 9.146e-015 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CCCC | |||
| CHEM : | |||
| MOL FOR: C48 H97 N3 O5 S1 | Molecular weight | ||
| MOL WT : 828.39 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 17.24 | |||
| Log Kow (experimental): not available from database | Log Kow | ||
| Log Kow used by Water solubility estimates: 17.24 | OD | -3.89 | 8.27 |
| Equation Used to Make Water Sol estimate: | |||
| Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
| (used when Melting Point NOT available) | |||
| Correction(s): Value | |||
| -------------------- ----- | |||
| No Applicable Correction Factors | |||
| Log Water Solubility (in moles/L) : -19.957 | |||
| Water Solubility at 25 deg C (mg/L): 9.146e-015 | |||
| Water Sol: 1.175e-010 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C40 H81 N3 O5 S1 | Molecular weight | ||
| MOL WT : 716.17 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 13.31 | |||
| Log Kow (experimental): not available from database | Log Kow | ||
| Log Kow used by Water solubility estimates: 13.31 | OD | -3.89 | 8.27 |
| Equation Used to Make Water Sol estimate: | |||
| Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
| (used when Melting Point NOT available) | |||
| Correction(s): Value | |||
| -------------------- ----- | |||
| No Applicable Correction Factors | |||
| Log Water Solubility (in moles/L) : -15.785 | |||
| Water Solubility at 25 deg C (mg/L): 1.175e-010 | |||
(B) WATERNT v1.01
| Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | WATERINT | WATERNT*xi | Domain evaluation |
| 1‐(2‐hexadecanamidoethyl)‐1‐methyl‐2‐pentadecyl‐4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate | CCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCC | 0.005097 | 6.88E-07 | 3.51E-09 | OD - molecular weight and molecular fragments |
| 2‐heptadecyl‐1‐methyl‐1‐(2‐octadecanamidoethyl)‐ 4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | 0.169157 | 7.44E-07 | 1.26E-07 | OD - molecular weight and molecular fragments |
| 1‐(2‐icosanamidoethyl)‐1‐methyl‐2‐nonadecyl‐4,5‐ dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCC | 0.457798 | 8.00E-07 | 3.66E-07 | OD - molecular weight and molecular fragments |
| 1‐(2‐docosanamidoethyl)‐2‐henicosyl‐1‐methyl‐4,5‐ dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | 0.198683 | 8.56E-07 | 1.70E-07 | OD - molecular weight and molecular fragments |
| 2‐henicosyl‐1‐(2‐hexadecanamidoethyl)‐1‐methyl‐4,5‐ dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | 0.088257 | 7.72E-07 | 6.82E-08 | OD - molecular weight and molecular fragments |
| 2‐henicosyl‐1‐(2‐icosanamidoethyl)‐1‐methyl‐4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate | CCCCCCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | 0.068432 | 8.28E-07 | 5.67E-08 | OD - molecular weight and molecular fragments |
| 2‐heptadecyl‐1‐(2‐hexadecanamidoethyl)‐1‐methyl‐4,5‐dihydro‐1H‐imidazol‐1‐ium methyl sulfate |
CCCCCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | 0.012575 | 7.16E-07 | 9.01E-09 | OD - molecular weight and molecular fragments |
| 1.0000000 | 8.00E-07 |
ID - In domain, OD - Out domain, MW - Molecular weight
| WATERINT | |||
| Water Sol (v1.01 est): 6.8811e-007 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C38 H77 N3 O5 S1 | Molecular weight | ||
| MOL WT : 688.11 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 30 | -CH2- [aliphatic carbon] |-0.5370 |-16.1106 | OD | 14 | |
| Frag | 1 | C [aliphatic carbon - No H, not tert] |-1.0516 | -1.0516 | ID | 2 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357 | ID | 2 | |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426 | ID | 2 | |
| Frag | 2 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.6617 | ID | 8 | |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
| Frag | 1 | -O-SO2-O- [sulfate, linear] |-2.6175 | -2.6175 | ID | 1 | |
| Frag | 1 | -N=C [aliphatic attach] | 0.0000 | 0.0000 | |||
| Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 0.0000 **| 0.0000 | |||
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | Minimum Solubility (log S = -12.00) Applied! | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -12.0000 | |||
| Water Solubility (mg/L) at 25 dec C =6.8811e-007 | |||
| Water Sol (v1.01 est): 7.4422e-007 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C42 H85 N3 O5 S1 | Molecular weight | ||
| MOL WT : 744.22 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 34 | -CH2- [aliphatic carbon] |-0.5370 |-18.2587 | OD | 14 | |
| Frag | 1 | C [aliphatic carbon - No H, not tert] |-1.0516 | -1.0516 | ID | 2 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357 | ID | 2 | |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426 | ID | 2 | |
| Frag | 2 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.6617 | ID | 8 | |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
| Frag | 1 | -O-SO2-O- [sulfate, linear] |-2.6175 | -2.6175 | ID | 1 | |
| Frag | 1 | -N=C [aliphatic attach] | 0.0000 | 0.0000 | |||
| Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 0.0000 **| 0.0000 | |||
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | Minimum Solubility (log S = -12.00) Applied! | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -12.0000 | |||
| Water Solubility (mg/L) at 25 dec C =7.4422e-007 | |||
| Water Sol (v1.01 est): 8.0033e-007 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CC | |||
| CHEM : | |||
| MOL FOR: C46 H93 N3 O5 S1 | Molecular weight | ||
| MOL WT : 800.33 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 38 | -CH2- [aliphatic carbon] |-0.5370 |-20.4067 | OD | 14 | |
| Frag | 1 | C [aliphatic carbon - No H, not tert] |-1.0516 | -1.0516 | ID | 2 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357 | ID | 2 | |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426 | ID | 2 | |
| Frag | 2 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.6617 | ID | 8 | |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
| Frag | 1 | -O-SO2-O- [sulfate, linear] |-2.6175 | -2.6175 | ID | 1 | |
| Frag | 1 | -N=C [aliphatic attach] | 0.0000 | 0.0000 | |||
| Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 0.0000 **| 0.0000 | |||
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | Minimum Solubility (log S = -12.00) Applied! | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -12.0000 | |||
| Water Solubility (mg/L) at 25 dec C =8.0033e-007 | |||
| Water Sol (v1.01 est): 8.5644e-007 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCC | |||
| CCCCCC | |||
| CHEM : | |||
| MOL FOR: C50 H101 N3 O5 S1 | Molecular weight | ||
| MOL WT : 856.44 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 42 | -CH2- [aliphatic carbon] |-0.5370 |-22.5548 | OD | 14 | |
| Frag | 1 | C [aliphatic carbon - No H, not tert] |-1.0516 | -1.0516 | ID | 2 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357 | ID | 2 | |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426 | ID | 2 | |
| Frag | 2 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.6617 | ID | 8 | |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
| Frag | 1 | -O-SO2-O- [sulfate, linear] |-2.6175 | -2.6175 | ID | 1 | |
| Frag | 1 | -N=C [aliphatic attach] | 0.0000 | 0.0000 | |||
| Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 0.0000 **| 0.0000 | |||
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | Minimum Solubility (log S = -12.00) Applied! | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -12.0000 | |||
| Water Solubility (mg/L) at 25 dec C =8.5644e-007 | |||
| Water Sol (v1.01 est): 7.7228e-007 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C44 H89 N3 O5 S1 | Molecular weight | ||
| MOL WT : 772.28 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 36 | -CH2- [aliphatic carbon] |-0.5370 |-19.3327 | OD | 14 | |
| Frag | 1 | C [aliphatic carbon - No H, not tert] |-1.0516 | -1.0516 | ID | 2 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357 | ID | 2 | |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426 | ID | 2 | |
| Frag | 2 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.6617 | ID | 8 | |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
| Frag | 1 | -O-SO2-O- [sulfate, linear] |-2.6175 | -2.6175 | ID | 1 | |
| Frag | 1 | -N=C [aliphatic attach] | 0.0000 | 0.0000 | |||
| Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 0.0000 **| 0.0000 | |||
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | Minimum Solubility (log S = -12.00) Applied! | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -12.0000 | |||
| Water Solubility (mg/L) at 25 dec C =7.7228e-007 | |||
| Water Sol (v1.01 est): 8.2839e-007 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CCCC | |||
| CHEM : | |||
| MOL FOR: C48 H97 N3 O5 S1 | Molecular weight | ||
| MOL WT : 828.39 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 40 | -CH2- [aliphatic carbon] |-0.5370 |-21.4808 | OD | 14 | |
| Frag | 1 | C [aliphatic carbon - No H, not tert] |-1.0516 | -1.0516 | ID | 2 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357 | ID | 2 | |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426 | ID | 2 | |
| Frag | 2 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.6617 | ID | 8 | |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
| Frag | 1 | -O-SO2-O- [sulfate, linear] |-2.6175 | -2.6175 | ID | 1 | |
| Frag | 1 | -N=C [aliphatic attach] | 0.0000 | 0.0000 | |||
| Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 0.0000 **| 0.0000 | |||
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | Minimum Solubility (log S = -12.00) Applied! | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -12.0000 | |||
| Water Solubility (mg/L) at 25 dec C =8.2839e-007 | |||
| Water Sol (v1.01 est): 7.1617e-007 mg/L | |||
| SMILES : CCCCCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCCCCCCC | |||
| CHEM : | |||
| MOL FOR: C40 H81 N3 O5 S1 | Molecular weight | ||
| MOL WT : 716.17 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 32 | -CH2- [aliphatic carbon] |-0.5370 |-17.1846 | OD | 14 | |
| Frag | 1 | C [aliphatic carbon - No H, not tert] |-1.0516 | -1.0516 | ID | 2 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -NH- [aliphatic attach] | 2.1357 | 2.1357 | ID | 2 | |
| Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426 | ID | 2 | |
| Frag | 2 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.6617 | ID | 8 | |
| Frag | 1 | >N< [+5 valence; single bonds;no H attach]| 0.0000 | 0.0000 | |||
| Frag | 1 | -O-SO2-O- [sulfate, linear] |-2.6175 | -2.6175 | ID | 1 | |
| Frag | 1 | -N=C [aliphatic attach] | 0.0000 | 0.0000 | |||
| Frag | 1 | {-O- or -S-} to nitrogen (+5 valence)] | 0.0000 **| 0.0000 | |||
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | An estimated coefficient (**) used | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| NOTE | | Minimum Solubility (log S = -12.00) Applied! | | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -12.0000 | |||
| Water Solubility (mg/L) at 25 dec C =7.1617e-007 | |||
Results
The readings and temperatures for the sample solutions are shown in the following table:
Table1:
Surface tension values
Concentration (mg/L) |
Reading (mN/m) |
Temperature (°C) |
1.011 x 104 |
40.5 |
20.0 |
38.0 |
20.0 |
|
38.0 |
20.0 |
|
38.0 |
20.0 |
|
3.034 x 103 |
45.0 |
20.0 |
44.0 |
20.0 |
|
44.0 |
20.0 |
|
44.0 |
20.0 |
|
1.011 x 103 |
49.0 |
20.0 |
48.0 |
20.0 |
|
48.0 |
20.0 |
|
48.0 |
20.0 |
|
303.4 |
54.0 |
20.0 |
52.5 |
20.0 |
|
52.0 |
20.0 |
|
52.0 |
20.0 |
|
52.0 |
20.0 |
|
101.1 |
58.0 |
20.0 |
56.5 |
20.0 |
|
56.5 |
20.0 |
|
58.5 |
20.0 |
|
59.0 |
20.0 |
|
59.0 |
20.0 |
|
61.0 |
20.0 |
|
60.0 |
20.0 |
|
60.0 |
20.0 |
|
60.0 |
20.0 |
|
30.34 |
61.0 |
20.0 |
61.0 |
20.0 |
|
61.0 |
20.0 |
|
10.11 |
66.5 |
20.0 |
65.5 |
20.0 |
|
68.0 |
20.0 |
|
67.0 |
20.0 |
|
67.0 |
20.0 |
|
67.0 |
20.0 |
|
3.034 |
71.5 |
20.0 |
69.5 |
20.0 |
|
70.5 |
20.0 |
|
69.5 |
20.0 |
|
69.5 |
20.0 |
|
69.5 |
20.0 |
|
1.011 |
72.5 |
20.0 |
70.5 |
20.0 |
|
70.5 |
20.0 |
|
70.5 |
20.0 |
Mean surface tension values were based on the last three readings for a particular concentration which were considered to be constant.
The concentration (mg/L), log10 [concentration (mg/L)] and mean surface tension values for the sample solutions are shown in the following table:
Table 2: The concentration (mg/L), log10 [concentration (mg/L)] and mean surface tension values
Concentration |
Log10Concentration |
Mean Surface Tension (mN/m) |
Solution pH |
1.011 x 104 |
4.005 |
38.0 |
5.71 |
3.034 x 103 |
3.482 |
44.0 |
5.40 |
1.011 x 103 |
3.005 |
48.0 |
5.17 |
303.4 |
2.482 |
52.0 |
5.09 |
101.1 |
2.005 |
60.0 |
4.85 |
30.34 |
1.482 |
61.0 |
5.24 |
10.11 |
1.005 |
67.0 |
5.44 |
3.034 |
0.482 |
69.5 |
5.57 |
1.011 |
0.005 |
70.5 |
5.84 |
The greenlinewasgenerated from linear regression of7sample solution concentrations. The red line was not allocated any samples as there was no definitive CMC event observed.
GreenLine equation: y =-9.49x +76.5
Thesample solutionsat 3.034 and 1.011mg/L were not used in generating the line.
Overall, no value for the CMC could be determined.
The surface tension at 1 g/L was determined to be 48.0 ± 0.5mN/m.
Results
The readings and temperatures for the sample solutions are shown in the following table:
Table1:
Surface tension values
Concentration (mg/L) |
Reading (mN/m) |
Temperature (°C) |
1.001 x 105 |
36.0 |
20.0 |
36.0 |
20.0 |
|
36.0 |
20.0 |
|
3.336 x 104 |
40.0 |
20.0 |
40.0 |
20.0 |
|
40.0 |
20.0 |
|
9.928 x 103 |
42.0 |
20.0 |
43.0 |
20.0 |
|
44.5 |
20.0 |
|
44.5 |
20.0 |
|
44.5 |
20.0 |
|
3.309 x 103 |
48.0 |
20.0 |
49.5 |
20.0 |
|
50.5 |
20.0 |
|
50.5 |
20.0 |
|
50.5 |
20.0 |
|
1.016 x 103 |
38.0 |
20.0 |
44.0 |
20.0 |
|
45.0 |
20.0 |
|
48.0 |
20.0 |
|
50.0 |
20.0 |
|
52.0 |
20.0 |
|
52.0 |
20.0 |
|
52.0 |
20.0 |
|
304.9 |
55.0 |
20.0 |
58.5 |
20.0 |
|
60.5 |
20.0 |
|
61.5 |
20.0 |
|
62.0 |
20.0 |
|
62.0 |
20.0 |
|
62.0 |
20.0 |
|
101.6 |
59.0 |
20.0 |
63.0 |
20.0 |
|
65.0 |
20.0 |
|
66.0 |
20.0 |
|
66.0 |
20.0 |
|
67.5 |
20.0 |
|
68.5 |
20.0 |
|
68.5 |
20.0 |
|
68.5 |
20.0 |
|
30.49 |
67.0 |
20.0 |
71.0 |
20.0 |
|
71.0 |
20.0 |
|
71.0 |
20.0 |
|
10.16 |
69.0 |
20.0 |
72.0 |
20.0 |
|
72.0 |
20.0 |
|
72.0 |
20.0 |
|
3.049 |
73.0 |
20.0 |
73.0 |
20.0 |
|
73.0 |
20.0 |
Mean surface tension values were based on the last three readings for a particular concentration which were considered to be constant.
The concentration (mg/L), log10 [concentration (mg/L)] and mean surface tension values for the sample solutions are shown in the following table:
Table 2: The concentration (mg/L), log10 [concentration (mg/L)] and mean surface tension values
Concentration |
Log10Concentration |
Mean Surface Tension (mN/m) |
Solution pH |
1.001 x 105 |
5.000 |
36.0 |
6.12 |
3.336 x 104 |
4.523 |
40.0 |
5.64 |
9.928 x 103 |
3.997 |
44.5 |
5.53 |
3.309 x 103 |
3.520 |
50.5 |
5.06 |
1.016 x 103 |
3.007 |
52.0 |
4.96 |
304.9 |
2.484 |
62.0 |
4.88 |
101.6 |
2.007 |
68.5 |
4.92 |
30.49 |
1.484 |
71.0 |
5.07 |
10.16 |
1.007 |
72.0 |
5.30 |
3.049 |
0.484 |
73.0 |
5.44 |
The greenline was generated from linear regression of 7 sample solution concentrations. The red line was not allocated any samples as there was no definitive CMC event observed.
Green Line equation: y =-10.6x +87.7
Thesample solutions at 30.49, 10.16 and 3.049 mg/L were not used in generating the line. At these concentrations the surface tension was only slightly affected and was approaching that of purified water.
Overall, no value for the CMC could be determined.
The surface tension at 1 g/L was determined to be 52.0 ± 0.5mN/m.
Description of key information
The water solubility of the test substance was determined based on critical micelle concentration (a water solubility equivalent of surfactant), according to OECD Guideline 115 and EU Method A.5 (Envigo, 2018), as well as using QSAR models, WSKOW and WATERINT (US EPA, 2018).
Key value for chemical safety assessment
- Water solubility:
- 600 mg/L
- at the temperature of:
- 20 °C
Additional information
In absence of a reliable experimental water solubility value, the endpoint has been assessed using a weight of evidence (WoE) approach, as presented below:
- Experimental water solubility (based on CMC) of the test substance: 600 mg/L at 20°C, indicating moderately solubility; does not seem to fit with the expected behaviour of the test substance, given its composition and structure.
- Weighted average QSAR based water solubility of test substance: 9.84E-12 and 8.00E-07 mg/L at 25°C using WSKOWIN v1.42 and WATERNT v1.01 models, respectively (US EPA, 2018); indicating slight solubility. The estimates for the major constituents from both the models are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
- Experimental water solubility (based on CMC) of similar Croda substances:
(a)Imidazolium compounds, 2-(C9-19 and C9-19-unsatd. alkyl)-1-[(C10-20 and C10-20-unsatd. amido)ethyl]-4,5-dihydro-1-Me, Me sulfates (di-C16 and C18-unsatd. AAEMIM-MS): CMC could not be concluded; expected to be <1 mg/L based on QSAR, indicating poor solubility;
(b) Rape oil, reaction products with diethylenetriamine, di-Me sulfate-quaternized (di-C16-18 satd. and C18-24 unsatd. AAEMIM-MS): CMC could not be concluded; expected to be ≤ 1 mg/L based on QSAR, indicating poor solubility; Overall both substances were concluded to have slight/poor solubility, based on structure/nature of the substance along with weight of evidence from other similar substances and QSAR predictions (REACH dossiers – CAS: 92201 -88-2 and CAS: 98219-63-7).
- Experimental water solubility of similar substances:
(a) Fatty acids, C16-18 (even numbered) and C18 unsatd., reaction products with diethylene triamine, di-Me sulfate quaternized (di- C16-18 and C18-unsatd. AAEMIM-MS): 2.6 mg/L at 22°C (using slow stirring method) (REACH dossier, EC: 937-237-2);
(b) Imidazolium compounds, 2-C17-unsatd.-alkyl-1-(2-C18-unsatd. amidoethyl)-4,5-dihydro-N-methyl, Me sulfates (di- C18-unsatd. AAEMIM-MS): 2.2 mg/L at 22°C (using slow stirring method) (REACH dossier, EC: 98219-63-7); indicating slight solubility. 2.6 mg/L at 22°C (using slow stirring method) (REACH dossier, EC: 937-237-2); 2.2 mg/L at 22°C (using slow stirring method) (REACH dossier, EC: 931-745-8); indicating slight solubility.
Based on the above information, and given the overall structure of the substance, the experimental CMC determined for the test substance does not seem to fit with the expected behaviour. The water solubility instead is expected to be in the range of slight solubility (i.e., between 0.1-100 mg/L). However, as a worst case, the CMC based water solubility of 600 mg/L has been taken forward for the hazard assessment/risk characterisation.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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