Rape oil, reaction products with diethylenetriamine, di-Me sulfate-quaternized

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

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

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.

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 10^5	36.0	20.0
	36.0	20.0
	36.0	20.0
3.336 x 10^4	40.0	20.0
	40.0	20.0
	40.0	20.0
9.928 x 10^3	42.0	20.0
	43.0	20.0
	44.5	20.0
	44.5	20.0
	44.5	20.0
3.309 x 10^3	48.0	20.0
	49.5	20.0
	50.5	20.0
	50.5	20.0
	50.5	20.0
1.016 x 10^3	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 (mg/L)	Log10Concentration	Mean Surface Tension (mN/m)	Solution pH
1.001 x 10^5	5.000	36.0	6.12
3.336 x 10^4	4.523	40.0	5.64
9.928 x 10^3	3.997	44.5	5.53
3.309 x 10^3	3.520	50.5	5.06
1.016 x 10^3	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.

Conclusions:

Under the study conditions, the CMC or water solubility of the test 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 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 could not be determined in the study at 20.0 ± 0.5°C (Envigo, 2018).

Reference 2

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

QSAR full test results

(A) WSKOWWIN v1.42

Chemical names	SMILES	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	WSKOW	WSKOW*xi	Domain evaluation
Fatty amides C36:5	CCCCCC=CCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC	0.019124	1.07E-10	2.05E-12	OD - Molecular weight, partition coefficient
Fatty amides C34:3	CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC	0.048579	4.59E-10	2.23E-11	OD - Molecular weight, partition coefficient
Fatty amides C34:2:	CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC	0.048711	2.91E-10	1.42E-11	OD - Molecular weight, partition coefficient
Fatty amides C36:3	CCCCCCCCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC	0.013368	4.32E-11	5.77E-13	OD - Molecular weight, partition coefficient
Fatty amides C40:4	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC	0.136306	6.00E-13	8.18E-14	OD - Molecular weight, partition coefficient
Fatty amides C40:3	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC	0.179220	3.81E-13	6.83E-14	OD - Molecular weight, partition coefficient
Fatty amides C40:2	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC	0.211468	2.42E-13	5.12E-14	OD - Molecular weight, partition coefficient
Fatty amides C42:2	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC	0.076181	2.27E-14	1.73E-15	OD - Molecular weight, partition coefficient
Fatty amides C44:2	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=CCCCCCCCC	0.267043	2.12E-15	5.67E-16	OD - Molecular weight, partition coefficient
		1.0000000		3.93E-11

ID - In domain, MW - Molecular weight

WSKOW
Water Sol: 1.07e-010 mg/L
SMILES : CCCCCC=CCC=CCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O
)OC
CHEM  :
MOL FOR: C42 H75 N3 O5 S1					Molecular weight
MOL WT : 734.14				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 13.22
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 13.22				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) : -15.836
Water Solubility at 25 deg C (mg/L): 1.07e-010
Water Sol: 4.585e-010 mg/L
SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O)OC
CHEM  :
MOL FOR: C40 H75 N3 O5 S1					Molecular weight
MOL WT : 710.12				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 12.67
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 12.67				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) : -15.190
Water Solubility at 25 deg C (mg/L): 4.585e-010
Water Sol: 2.912e-010 mg/L
SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(=O)OC
CHEM  :
MOL FOR: C40 H77 N3 O5 S1					Molecular weight
MOL WT : 712.14				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 12.88
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 12.88				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) : -15.388
Water Solubility at 25 deg C (mg/L): 2.912e-010
Water Sol: 4.316e-011 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(=O)O
C
CHEM  :
MOL FOR: C42 H79 N3 O5 S1					Molecular weight
MOL WT : 738.18				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 13.65
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 13.65				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) : -16.233
Water Solubility at 25 deg C (mg/L): 4.316e-011
Water Sol: 5.998e-013 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)
(=O)OC
CHEM  :
MOL FOR: C46 H85 N3 O5 S1					Molecular weight
MOL WT : 792.27				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 15.40
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 15.40				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) : -18.121
Water Solubility at 25 deg C (mg/L): 5.998e-013
Water Sol: 3.809e-013 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(
=O)OC
CHEM  :
MOL FOR: C46 H87 N3 O5 S1					Molecular weight
MOL WT : 794.28				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 15.61
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 15.61				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) : -18.319
Water Solubility at 25 deg C (mg/L): 3.809e-013
Water Sol: 2.419e-013 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)OS(=O)(=
O)OC
CHEM  :
MOL FOR: C46 H89 N3 O5 S1					Molecular weight
MOL WT : 796.30				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 15.83
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 15.83				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) : -18.517
Water Solubility at 25 deg C (mg/L): 2.419e-013
Water Sol: 2.268e-014 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)OS(=O)
(=O)OC
CHEM  :
MOL FOR: C48 H93 N3 O5 S1					Molecular weight
MOL WT : 824.35				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 16.81
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 16.81				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) : -19.560
Water Solubility at 25 deg C (mg/L): 2.268e-014
Water Sol: 2.124e-015 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=C
CCCCCCCC
CHEM  :
MOL FOR: C50 H97 N3 O5 S1					Molecular weight
MOL WT : 852.41				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 17.79
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 17.79				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) : -20.603
Water Solubility at 25 deg C (mg/L): 2.124e-015

(B) WATERNT v1.01

Chemical names	SMILES	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	WATERINT	WATERINT*xi	Domain evaluation
Fatty amides C36:5	CCCCCC=CCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC	0.019124	7.34E-07	1.40E-08	OD - molecular weight and molecular fragments
Fatty amides C34:3	CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC	0.048579	7.10E-07	3.45E-08	OD - molecular weight and molecular fragments
Fatty amides C34:2:	CCCCCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC	0.048711	7.12E-07	3.47E-08	OD - molecular weight and molecular fragments
Fatty amides C36:3	CCCCCCCCC=CCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC	0.013368	7.38E-07	9.87E-09	OD - molecular weight and molecular fragments
Fatty amides C40:4	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)[O]S(=O)(=O)OC	0.136306	7.92E-07	1.08E-07	OD - molecular weight and molecular fragments
Fatty amides C40:3	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)[O]S(=O)(=O)OC	0.179220	7.94E-07	1.42E-07	OD - molecular weight and molecular fragments
Fatty amides C40:2	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC	0.211468	7.96E-07	1.68E-07	OD - molecular weight and molecular fragments
Fatty amides C42:2	CCCCCCCCC=CCCCCCCCCCCCC1=NCC[N]1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)[O]S(=O)(=O)OC	0.076181	8.24E-07	6.28E-08	OD - molecular weight and molecular fragments
Fatty amides C44:2	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC[N]1(C)([O]S(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=CCCCCCCCC	0.267043	8.52E-07	2.28E-07	OD - molecular weight and molecular fragments
		1.0000000		8.02E-07

ID - In domain, OD - Out domain, MW - Molecular weight

WSKOW
Water Sol: 1.07e-010 mg/L
SMILES : CCCCCC=CCC=CCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O
)OC
CHEM  :
MOL FOR: C42 H75 N3 O5 S1					Molecular weight
MOL WT : 734.14				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 13.22
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 13.22				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) : -15.836
Water Solubility at 25 deg C (mg/L): 1.07e-010
Water Sol: 4.585e-010 mg/L
SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)(=O)OC
CHEM  :
MOL FOR: C40 H75 N3 O5 S1					Molecular weight
MOL WT : 710.12				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 12.67
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 12.67				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) : -15.190
Water Solubility at 25 deg C (mg/L): 4.585e-010
Water Sol: 2.912e-010 mg/L
SMILES : CCCCCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(=O)OC
CHEM  :
MOL FOR: C40 H77 N3 O5 S1					Molecular weight
MOL WT : 712.14				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 12.88
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 12.88				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) : -15.388
Water Solubility at 25 deg C (mg/L): 2.912e-010
Water Sol: 4.316e-011 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(=O)O
C
CHEM  :
MOL FOR: C42 H79 N3 O5 S1					Molecular weight
MOL WT : 738.18				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 13.65
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 13.65				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) : -16.233
Water Solubility at 25 deg C (mg/L): 4.316e-011
Water Sol: 5.998e-013 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCC=CCC)OS(=O)
(=O)OC
CHEM  :
MOL FOR: C46 H85 N3 O5 S1					Molecular weight
MOL WT : 792.27				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 15.40
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 15.40				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) : -18.121
Water Solubility at 25 deg C (mg/L): 5.998e-013
Water Sol: 3.809e-013 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCC=CCCCCC)OS(=O)(
=O)OC
CHEM  :
MOL FOR: C46 H87 N3 O5 S1					Molecular weight
MOL WT : 794.28				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 15.61
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 15.61				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) : -18.319
Water Solubility at 25 deg C (mg/L): 3.809e-013
Water Sol: 2.419e-013 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCC=CCCCCCCCC)OS(=O)(=
O)OC
CHEM  :
MOL FOR: C46 H89 N3 O5 S1					Molecular weight
MOL WT : 796.30				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 15.83
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 15.83				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) : -18.517
Water Solubility at 25 deg C (mg/L): 2.419e-013
Water Sol: 2.268e-014 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC1=NCCN1(C)(CCNC(=O)CCCCCCCCCC=CCCCCCCCC)OS(=O)
(=O)OC
CHEM  :
MOL FOR: C48 H93 N3 O5 S1					Molecular weight
MOL WT : 824.35				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 16.81
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 16.81				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) : -19.560
Water Solubility at 25 deg C (mg/L): 2.268e-014
Water Sol: 2.124e-015 mg/L
SMILES : CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCN1(C)(OS(=O)(=O)OC)CCN=C1CCCCCCCCCCCC=C
CCCCCCCC
CHEM  :
MOL FOR: C50 H97 N3 O5 S1					Molecular weight
MOL WT : 852.41				OD	27.03	627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 17.79
Log Kow (experimental): not available from database					Log Kow
Log Kow used by Water solubility estimates: 17.79				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) : -20.603
Water Solubility at 25 deg C (mg/L): 2.124e-015

Conclusions:

The estimated weighted average water solubility values of the test substance were calculated to be 3.93E-11 and 8.02E-07 mg/L, in WSKOWIN v1.42 and WATERNT v1.01 models, respectively.

Executive summary:

The water solubility values for the test substance, di-C16-18 satd. and C18-24-unsatd. 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 2.12E-15 to 4.59E-10 mg/L and 7.10E-07 to 8.52E-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 3.93E-11 and 8.02E-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 models are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Reference 3

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.

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 10^4	40.5	20.0
	38.0	20.0
	38.0	20.0
	38.0	20.0
3.034 x 10^3	45.0	20.0
	44.0	20.0
	44.0	20.0
	44.0	20.0
1.011 x 10^3	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 (mg/L)	Log10Concentration	Mean Surface Tension (mN/m)	Solution pH
1.011 x 10^4	4.005	38.0	5.71
3.034 x 10^3	3.482	44.0	5.40
1.011 x 10^3	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.

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).

Reference 4

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 March 01, 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

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.

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 10^4	50.5	20.0
	53.5	20.0
	55.5	20.0
	55.5	20.0
	55.5	20.0
3.151 x 10^3	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 10^3	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 10^3	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 (mg/L)	Log10Concentration	Mean Surface Tension (mN/m)	Solution pH
1.050 x 10^4	4.021	55.5	4.77
3.151 x 10^3	3.498	56.0	4.72
1.575 x 10^3	3.197	56.0	4.74
1.050 x 10^3	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.

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 read across substance, 'di-C18-22 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 solubility 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). Based on the results of the read across substance, similar water solubility value can be considered for test substance, ' di-C16-18 satd. and C18-24-unsatd. AAEMIM-MS'.

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:

1 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 WoE approach, as presented below:

- Experimental water solubility (based on CMC): could not be concluded based on the CMC study;

- Weighted average QSAR based water solubility of test substance 'di-C16 and C18-unsatd. AAEMIM-MS': 1.54E-02 and 1.22E-01mg/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 of similar Croda substances: 

(a) Fatty acids, rape-oil, hydrogenated, reaction products with diethylenetriamine, di-Me sulfate-quaternized ('di-C18-22 AAEMIM-MS'): 600 mg/L at 20°C (based on CMC) - result was considered to be questionable; overall concluded to have slight solubility (1-100 mg/L) based on structure/nature of the substance along with weight of evidence from other similar substances and QSAR predictions (REACH dossier, CAS: 97281-29-3);

(b) 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 slight solubility;

- Experimental water solubility of other 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. 

 

Based on the above weight of evidence information, and given the overall structure of the substance, the water solubility of the test substance would be expected to be slightly soluble (i.e., ≤1 mg/L).