Quaternary ammonium compounds, C12-14-alkyl[(ethylphenyl)methyl]dimethyl, chlorides

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

From November 2001 to January 2002

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

not specified

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

not specified

GLP compliance:

yes (incl. QA statement)

Type of method:

other: Preliminary test

Specific details on test material used for the study:

Lot no: MRT-2518-038
Identity: C12-14 ADEBAC
Purity: 68 % C12-alkyl compound, 32 % C14-alkyl compound
Appearance: White solid
Storage: Room temperature, desiccated

Key result

Water solubility:

> 1 other: g/mL

Conc. based on:

test mat. (dissolved fraction)

Temp.:

20 °C

pH:

ca. 5

Key result

Water solubility:

> 1 other: g/mL

Conc. based on:

test mat. (dissolved fraction)

Temp.:

20 °C

pH:

ca. 7

Key result

Water solubility:

> 1 other: g/mL

Conc. based on:

test mat. (dissolved fraction)

Temp.:

20 °C

pH:

ca. 9

Conclusions:

Under study conditions, the test substance was found to have a solubility in excess of 1 g/mL (i.e., >1000 g/L) of buffer solution at each of pH 5, pH 7 and pH 9.

Executive summary:

A study was conducted to determine the water solubulity of the test substance, C12-14 ADEBAC (active not specified), according to the OECD Guideline 105 and EU Method A.6, in compliance with GLP. As it was considered that the solubility of the test substance may be sensitive to pH, the test was conducted at each of pH 5, 7 and 9 using appropriate buffer solutions. For each pH, a preliminary test was conducted by shaking a known mass (approximately 10 mg) of test substance with 1 mL of the respective buffer solutions, and visually assessing dissolution. The test substance was found to dissolve at this level in each of the buffer solutions, indicating solubilities in excess of 10 g/L. Additional solubility trials, conducted by mixing 1 g of test substance with 1 mL of the respective buffer solutions, indicated solubilities in excess of 1 g/mL of buffer solution in each case, as clear colourless solutions resulted. Definitive testing by the flask or column elution methods was considered unnecessary. Under study conditions, the test substance was found to have a solubility in excess of 1 g/mL (i.e., >1000 g/L) of buffer solution at each of pH 5, pH 7 and pH 9 (Sydney 2002).

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From January 24, 2018 to May 03, 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: ISO 4311 (1979)

Version / remarks:

Anionic and non-ionic surface active agents – Determination of the critical micellization concentration – Method by measuring surface tension with a plate, stirrup or ring

Deviations:

not specified

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:

yes (incl. QA statement)

Type of method:

other: Ring method

Key result

Water solubility:

ca. 294 - ca. 312 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

Remarks on result:

other: critical micelle concentration (CMC)

Remarks:

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

Results

(A) Preliminary Test

The concentrations of the prepared solutions and the measured surface tensions are summarized in the following Table 1.

Table1: Concentrations and measured surface tension values of the preliminary test

c [mg/L]	log c	∂ [mN/m]
1.2	0.07	55.62
11.8	1.07	55.39
35.3	1.55	47.48
53.4	1.73	44.75
96.1	1.98	41.20
160.2	2.20	35.05
213.6	2.33	32.33
342.0	2.53	32.87
487.0	2.69	31.52
751.0	2.88	30.39
1110.0	3.05	29.99
1268.6	3.10	29.52

 

The plot of the surface tension as function of the logarithm of the concentration is shown (Kindly refer the attached background material section of the IUCLID)

 

The preliminary test shows that the c.m.c. can be observed at approx. 214 to 342 mg/L.

 

Main Tests

Main test 1:

Due to the result of the preliminary test, solutions with concentrations around 200 to 330 mg/L were prepared for the first main test. The concentrations of the prepared solutions and mean of three measured surface tensions at each concentration are summarized in the following Table 2.

Table 2: Concentrations and measured surface tension values of the main test

c [mg/L]	log c	∂ [mN/m]
203.6	2.31	33.11
224.0	2.35	33.15
240.7	2.38	32.44
260.8	2.41	31.63
290.9	2.46	32.11
311.7	2.46	32.38
288.4	2.49	31.15
329.6	2.52	31.19

The plot of the surface tension as function of the logarithm of the concentration is shown (Kindly refer the attached background material section of the IUCLID)

 

Main test 2:

Due to the course of the first main test, a second main test was performed as control measurement with concentrations in the range of 224 to 339 mg/L. The concentrations of the prepared solutions and mean of three measured surface tensions at each concentration are summarized in the following Table 3.

Table 3: Concentrations and measured surface tension values of the main test

c [mg/L]	log c	∂ [mN/m]
224.4	2.35	33.45
244.2	2.39	33.02
261.6	2.42	32.36
294.1	2.47	30.89
314.4	2.50	32.27
338.6	2.53	31.44

The plot of the surface tension as function of the logarithm of the concentration is shown (Kindly refer the attached background material section of the IUCLID).

 

Both main tests show a similar course, but a shift of the values can be observed(Kindly refer the attached background material section of the IUCLID).

 

Combining the results of both main tests, the c.m.c. can be estimated to be between 294 and 312 mg/L. This estimation fits to the estimation of the preliminary test.

 

Final Results

According to ISO 4311 the critical micellization concentration at 20°C of test substance was estimated to be:

c.m.c. = 294 - 312 mg/L

Conclusions:

Under the study conditions, the CMC or water solubility of the test substance was determined to be 294-312 mg/L at 20.0 ± 0.5°C.

Executive summary:

A study was conducted to determine the water solubility of the test substance, C12-14 ADEBAC (active: 51.13%) based on critical micelle concentration (CMC), according to ISO 4311 (1979), in compliance with GLP. 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 294-312 mg/L at 20.0 ± 0.5°C (Moller, 2018).

Description of key information

Water solubility of the test substance was determined using visual assessment, according to the OECD Guideline 105 and EU Method A.6 (Sydney, 2002) as well as based on critical micelle concentration (as it is a surfactant), according to ISO 4311 (1979) (Moller, 2018).

Key value for chemical safety assessment

Water solubility:

312 mg/L

at the temperature of:

20 °C

Additional information

Water solubility based on CMC: 294-312 mg/L at 20 °C;

Water solubility based visual assessment:  >1000 g/L at 20°C and pH 5, 7 and 9;

In line with the ECHA R.7a Guidance, the more reliable CMC based water solubility value for the test substance, which is a surfactant, has been taken forward for hazard/risk assessment.