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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:
From November 27, December 04, 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose for cross-reference:
reference to same study
Qualifier:
according to guideline
Guideline:
other: OECD 115 Surface tension
Deviations:
yes
Remarks:
The deviation has no negative impact on the outcome of the study
Qualifier:
according to guideline
Guideline:
other: EU Method A.5 'surface tension'
Deviations:
yes
Remarks:
The deviation has no negative impact on the outcome of the study
Principles of method if other than guideline:
The Critical micelle formation concentration (CMC) is the concentration of a surfactant in a phase above which aggregates of tenside molecules, so called micelles start to form. The CMC is an important characteristic of surfactant. The CMC is determined by tensiometer by measuring the surface tension of a concentration series. With molecule disperse surfactants, the surface tension largely shows a linear negative dependency on the logarithm of the concentration over a large range. Above the CMC, the surface tension is largely dependent of the concentration and show plateau in graphical presentation. The CMC is determined as the intersection between the regression straight line of the linearly dependent region and the straight line passing through the plateau.
GLP compliance:
yes (incl. QA statement)
Type of method:
other: by determining the surface tension of a range of aqueous sample solutions of differing concentration
Specific details on test material used for the study:
Identity: Benzyldimethyl(octadecyl)ammonium chloride
Batch no: 14217
Appearance: White to off white solid
Composition: Benzyldimethyl(octadecyl)ammonium chloride
Content: Cationic activity 97.6%
Expiry date: 06/2019
Storage conditions: Room temperature, in dark, in closed vessel
Key result
Water solubility:
20.8 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
Remarks on result:
other: CMC

Determination of the CMC of the test substance

Test substance concentration of the emulsion (mg/l)

Surface tension (mN/m)

Surface tension corrected for calibration: σ1 (mN/m)

100.8

43.1

41.2

50.4

43.3

41.4

25.2

45.2

43.2

12.6

48.9

46.7

6.3

51.5

49.2

4.5

50.1

47.9

3.2

51.2

48.9

2.4

57.3

54.7

1.58

52.4

50.1

Conclusions:
Under study conditions, the water solubility of the test substance, C18 ADBAC, was determined to be 121.95 mg/L at 20°C.
Executive summary:

A study was conducted to determined the water solubility of the test substance, C18 ADBAC (active: 97.6%), based on critical micelle concentration (CMC), according to OECD Guideline 115 and EU Method A.5, in compliance with GLP. 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 study conditions, the CMC of the test substance was determined to be 20.8 mg/L at 20 ± 0.1˚C (Wannenwetsch, 2017).

 

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
From November 13, 2017 to February 08, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
non-GLP
Reason / purpose for cross-reference:
reference to same study
Qualifier:
according to guideline
Guideline:
other: OECD 115
Version / remarks:
27 July 1995
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: EU Method A5
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. 19.2 mg/L
Conc. based on:
test mat.
Incubation duration:
ca. 23 h
Temp.:
20 °C
Remarks on result:
other: CMC determined
Details on results:
Please see below table.

The readings and temperatures for the sample solutions are shown in the following table:

Table1:

Concentration (mg/L)

Reading (mN/m)

Temperature (°C)

1.074 x 103

40.0

20.0

40.0

20.0

40.0

20.0

322.2

41.0

20.0

41.5

20.0

41.5

20.0

41.5

20.0

107.4

43.5

20.0

43.5

20.0

43.5

20.0

32.22

47.0

20.0

47.0

20.0

47.0

20.0

10.74

48.5

20.0

48.5

20.0

48.5

20.0

3.222

58.0

20.0

58.0

20.0

58.0

20.0

1.074

63.5

20.0

64.0

20.0

64.0

20.0

64.0

20.0

0.3222

71.0

20.0

71.0

20.0

71.0

20.0

0.1074

65.0

20.0

69.5

20.0

72.0

20.0

72.0

20.0

72.0

20.0

Mean surface tension values were based on the last three readings for a particular concentration which were considered to be constant.

Theconcentration (mg/L), log10[concentration (mg/L)] and mean surface tension values for the sample solutions are shown in the following table:

Table2

Concentration
(mg/L)

Log10Concentration

Mean Surface Tension (mN/m)

Solution pH

1.074 x 103

3.031

40

5.29

322.2

2.508

41.5

5.38

107.4

2.031

43.5

5.20

32.22

1.508

47

5.21

10.74

1.031

48.5

5.42

3.222

0.508

58

5.61

1.074

0.031

64

5.73

0.3222

-0.492

71

5.82

0.1074

-0.969

72

5.93

The plot of log10[concentration (mg/L)] versus surface tension (mN/m) can be found under 'Attached background materials' :

In this graph, line 1(red) was generated from linear regression of 5 sample solution concentrations for which the surface tension was shown to be concentration dependent and line 2 (green) was generated from linear regression of 3 sample solution concentrations for which the surface tension was observed to be essentially independent of concentration. 

The intersection of these two lines gave the critical micelle concentration and was calculated by solving the two equations:

Line 1 equation:         y =-29.6x +73.7
Line 2 equation:         y =-1.49x +34.4

The sample solution at30.44 mg/L was not used in generating the two lines. At this concentration the surface tension appeared to be transitioning to Line 2 at a shallower gradient than Line 1.

The sample solution at1.015 mg/L was not used in generating the two lines. At this concentration the surface tension was only slightly affected and was approaching that of purified water.

The CMC was determined to be 19.2 mg/L.

Conclusions:
Under the study conditions, the the CMC or water solubility of the test substance was determined to be 19.2 mg/L at 20.0 ± 0.5°C.
Executive summary:

A study was conducted to determined the water solubility of the test substance, C18 ADBAC (active: 89.5%), based on critical micelle concentration (CMC), according to OECD Guideline 115 and EU Method A.5, in compliance with GLP. 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 study conditions, the CMC of the test substance was determined to be 19.2 mg/L at 20.0 ± 0.5°C (Envigo, 2018).

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 (Wannenwetsch, 2018 and Envigo, 2018).

Key value for chemical safety assessment

Water solubility:
20.8 mg/L
at the temperature of:
20 °C

Additional information

Two studies were available with the test substance:

- Study 1: 20.8 mg/L at 20 ± 0.1˚C (Wannenwetsch, 2017)

- Study 2: 19.2 mg/L at 20.0 ± 0.5°C (Envigo, 2018)

As a conservative approach the higher CMC or water solubility value has been considered further for hazard/risk assessment. This is because a high value maximises exposure of all environmental compartments by minimising Henry’s law constant (volatilisation from water).