Quaternary ammonium compounds, di-C14-18-alkyldimethyl, Me sulfates

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

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Justification for type of information:

1. SOFTWARE
ACD PERCEPTA Release 2016 (Build 2911 12 Jul 2016)

2. MODEL (incl. version number)
ACD/pKa Classic

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCC
CCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: water solubility
- Unambiguous algorithm: ACD Labs proprietary algorithm

Principles of method if other than guideline:

Using the ACD PERCEPTA software Release 2016 (Build 2911 12 Jul 2016), the water solubility of the main components was estimated

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

<= 1 µg/L

Conc. based on:

act. ingr.

Temp.:

23 °C

pH:

>= 1.7 - <= 9

Water solubility in µg/L at different pH values

Component	pH 1.7	pH 4.6	pH 6	pH 7.4	pH 8	pH 9
N,N-dimethyl-N-octadecyloctadecan-1-aminium methyl sulfate	0.0001	0.0001	0.0001	0.0001	0.0001	0.0001
N,N-dimethyl-N-heptadecylheptadecan-1-aminium methyl sulfate	0.0003	0.0003	0.0003	0.0003	0.0003	0.0003
N,N-dimethyl-N-hexadecylhexadecan-1-aminium methyl sulfate	0.0009	0.0009	0.0009	0.0009	0.0009	0.0009
N,N-dimethyl-N-octadecylheptadecan-1-aminium methyl sulfate	0.0002	0.0002	0.0002	0.0002	0.0002	0.0002
N,N-dimethyl-N-heptadecylhexadecan-1-aminium methyl sulfate	0.0005	0.0005	0.0005	0.0005	0.0005	0.0005

Conclusions:

The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is <1 µg/L at room temperature (23°C) independent on pH.

Executive summary:

The water solubility of the main components of Di-C14-18 alkyldimethyl ammonium methosulfate was estimated to be below 1 µg/L at room temperature (23°C) independent on pH using the ACD PERCEPTA software Release 2016 (Build 2911, 12 Jul 2016).

.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

not specified

Type of method:

flask method

Water solubility:

<= 0.01 g/L

Conc. based on:

act. ingr.

Incubation duration:

10 min

Remarks on result:

other: no details on pH and temperature

Details on results:

Due to the fact that the main test according to OECD TG 105 could not be performed it is only possible to estimate the water solubility from the performed preliminary test to be in a range below 10-2 g/L.

A preliminary test was run to estimate the quantity of test substance necessary to saturate the desired volume of water to run the main test.

Within this preliminary test the test substance was shaken for 10 minutes with increasing volumes of water (approximately 1 g of test substance with 1 mL, 2 mL, 5 mL, 10 mL, 20 mL, 100 mL of water and additionally approximately 0.1 g of test substance with 100 mL of water).

From the ratio of test substance to water of 1 g to 1 mL up to a ratio of 1 g to 100 mL gelation of the test substance was observed and at the ratio of 0.1 g to 100 mL formation of a suspension respectively emulsion was observed.

Separation of the test substance from the aqueous phase by centrifugation or filtration was not possible. Therefore, the main test, where separation of the test substance from the aqueous phase is necessary, was not run anymore.

Instead of the main test an additional test was done, where 0.1 g of test substance was shaken with 100 mL of water for 10 minutes. Subsequently 10 mL of this emulsion were diluted with water up to a volume of 100 mL and the resulting solution respectively emulsion was visually checked for turbidity. This diluted emulsion was once more diluted with water in a ratio of 10 mL to 100 mL and was visually checked for turbidity.

After shaking of the test substance with water in the below given ratios for 10 minutes the following observations were made.

 

Ratio of test substance to water	Observation
1 g + 1 mL	Gelation
1 g + 2 mL	Gelation
1 g + 5 mL	Gelation
1 g + 10 mL	Gelation
1 g + 20 mL	Gelation
1 g + 100 mL	Gelation
0.1 g + 100 mL	Suspension / Emulsion
0.1 g / 1000 mL	Turbidity
0.1 g /10000 mL	Visually no turbidity observable

 

Conclusions:

From the preliminary test the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is estimated to be in a range below 1E-02 g/L.

Executive summary:

The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD Guideline 105 (flask method).

In a preliminary test the test substance was shaken for 10 minutes with increasing volumes of water (approximately 1 g of test substance with 1 mL, 2 mL, 5 mL, 10 mL, 20 mL, 100 mL of water and additionally approximately 0.1 g of test substance with 100 mL of water).

From the ratio of test substance to water of 1 g to 1 mL up to a ratio of 1 g to 100 mL gelation of the test substance was observed and at the ratio of 0.1 g to 100 mL formation of a suspension respectively emulsion was observed. Separation of the test substance from the aqueous phase by centrifugation or filtration was not possible. Therefore, the main test, where separation of the test substance from the aqueous phase is necessary, was not run.

Instead of the main test an additional test was done, where 0.1 g of test substance was shaken with 100 mL of water for 10 minutes. Subsequently 10 mL of this emulsion were diluted with water up to a volume of 100 mL and the resulting solution respectively emulsion was visually checked for turbidity. This diluted emulsion was once more diluted with water in a ratio of 10 mL to 100 mL and was visually checked for turbidity.

From the preliminary test the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is estimated to be in a range below 1E-02 g/L.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

15/09/2017 – 23/01/2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

turbidity measurement

Deviations:

yes

Remarks:

The shaking time at 30 ° C were changed from 24/48/72 h to 72/96/120 h, followed by equilibration at room temperature for 24 h

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

turbidity measurement

Deviations:

yes

Remarks:

The shaking time at 30 ° C were changed from 24/48/72 h to 72/96/120 h, followed by equilibration at room temperature for 24 h

GLP compliance:

no

Type of method:

flask method

Water solubility:

< 1 mg/L

Conc. based on:

act. ingr.

Temp.:

30 °C

Remarks on result:

other: no data on pH

Conclusions:

The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined to be <1 mg/L

Executive summary:

The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD guideline 105 (1995) and EU method A.6 (2008) with the flask method.

Concentrations above 0.05 g / 10 L show very high fluctuations in turbidity due to the effect of coagulation and formation of large droplets. Measured turbidity values of 0.01 g / 10 L at

all treatment times are higher than the corresponding blank values, therefore it is concluded that the water solubility of the test item is < 1 mg/L.

Description of key information

<1 mg/L at 30°C (OECD TG 105, turbidity measurement)

Key value for chemical safety assessment

Water solubility:

1 mg/L

at the temperature of:

30 °C

Additional information

The water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD Guideline 105 (flask method).

In a preliminary test the test substance was shaken for 10 minutes with increasing volumes of water (approximately 1 g of test substance with 1 mL, 2 mL, 5 mL, 10 mL, 20 mL, 100 mL of water and additionally approximately 0.1 g of test substance with 100 mL of water).

From the ratio of test substance to water of 1 g to 1 mL up to a ratio of 1 g to 100 mL gelation of the test substance was observed and at the ratio of 0.1 g to 100 mL formation of a suspension respectively emulsion was observed. Separation of the test substance from the aqueous phase by centrifugation or filtration was not possible. Therefore, the main test, where separation of the test substance from the aqueous phase is necessary, was not run.

Instead of the main test an additional test was done, where 0.1 g of test substance was shaken with 100 mL of water for 10 minutes. Subsequently 10 mL of this emulsion were diluted with water up to a volume of 100 mL and the resulting solution respectively emulsion was visually checked for turbidity. This diluted emulsion was once more diluted with water in a ratio of 10 mL to 100 mL and was visually checked for turbidity. From the preliminary test the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate is estimated to be in a range below 1E-02 g/L.

In an additional test, the water solubility of Di-C14-18 alkyldimethyl ammonium methosulfate was determined according to OECD guideline 105 (1995) and EU method A.6 (2008) with the flask method.

Concentrations above 0.05 g / 10 L show very high fluctuations in turbidity due to the effect of coagulation and formation of large droplets. Measured turbidity values of 0.01 g / 10 L at

all treatment times are higher than the corresponding blank values, therefore it is concluded that the water solubility of the test item is < 1 mg/L.