Quaternary ammonium compounds, benzyl C12-C16 (even numbered)-alkyldimethyl chlorides

Solubility in organic solvents / fat solubility

Link to relevant study record(s)

Reference

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From July 18, 2011 to April 23, 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 105: "Water Solubility", July 27, 1995.

Deviations:

no

Qualifier:

according to guideline

Guideline:

other: European Community (EC), EC no. 440/2008, Part A: Methods for the Determination of Physico- Chemical Properties, Guideline A.6: “Water Solubility”, Official Journal of the European Union no. L142, May 31, 2008.

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Key result

Medium:

isopropanol

Solubility:

549 g/L

Temp.:

10 °C

Key result

Medium:

isopropanol

Solubility:

568 g/L

Temp.:

20 °C

Key result

Medium:

isopropanol

Solubility:

586 g/L

Temp.:

30 °C

Key result

Medium:

other: hexane

Solubility:

< 0 g/L

Temp.:

10 °C

Remarks on result:

other: Similar solubility was observed at 20 and 30°C

Key result

Medium:

n-octanol

Solubility:

459 g/L

Temp.:

20 °C

Details on results:

Results of the preliminary tests:
- Isopropanol: The content of C-12 BKC, C-14 BKC and C-16 BKC dissolved in isopropanol was 330 g/L, 84.3 g/L and 0.583 g/L respectively.
- n hexane: The content of C-12 BKC, C-14 BKC and C-16 BKC dissolved in n-hexane was <5E-5 g/L, <5E-5 g/L and <1E-5 g/L respectively.
- n-octanol:The content of C-12 BKC, C-14 BKC and C-16 BKC dissolved in n-octanol was 308 g/L, 86.1 g/L and 0.621 g/L respectively.

Results of the main study:

Isopropanol:

The results for the samples taken at 24, 48 and 72 hours at 10°C, 20°C and 30°C are given in Table 1 - Table 3.

The maximum difference (MD) of the concentrations determined in the 24, 48 and 72 hour test samples was ≤ 15%. Based on this, the isopropanol solubility of C12-BKC, C14-BKC and C16-BKC is given as the mean value of the analysed concentrations.

A small response at the retention time of C12-BKC was detected in some of the chromatograms of the blank isopropanol samples. The contribution of the response to the lowest sample concentration based on area was 0.001%. No response was detected in the pretreated sample from the blank isopropanol mixture at the retention time of C14-BKC and C16-BKC.

Table 1 Isopropanol solubility of the test substance at 10 °C.

Stirring time (hours)	Analysed C12-BKC concentration (g/L)	Analysed C14-BKC concentration (g/L)	Analysed C16-BKC concentration (g/L)
24	393	134	0.324
48	392	133	0.333
72	447	146	0.331
Mean (g/L)	411	138	0.330
MD (%)	13	8.9	2.6

The isopropanol solubility at 10°C calculated as the sum of the solubilities of C12-BKC, C14-BKC and C16-BKC is 549 g/L.

Table 2 Isopropanol solubility of the test substance at 20 °C.

Stirring time (hours)	Analysed C12-BKC concentration (g/L)	Analysed C14-BKC concentration (g/L)	Analysed C16-BKC concentration (g/L)
24	412	138	0.315
48	447	145	0.308
72	421	139	0.316
Mean (g/L)	427	140	0.313
MD (%)	8.2	4.9	2.5

The isopropanol solubility at 20°C calculated as the sum of the solubilities of C12-BKC, C14-BKC and C16-BKC is 568 g/L.

Table 3 Isopropanol solubility of the test substance at 30 °C.

Stirring time (hours)	Analysed C12-BKC concentration (g/L)	Analysed C14-BKC concentration (g/L)	Analysed C16-BKC concentration (g/L)
24	426	142	0.312
48	452	146	0.317
72	445	146	0.304
Mean (g/L)	441	145	0.311
MD (%)	5.9	2.8	4.2

The isopropanol solubility at 30°C calculated as the sum of the solubilities of C12-BKC, C14-BKC and C16-BKC is 586 g/l.

n-hexane

The results for the samples taken at 24, 48 and 72 hours at 10°C, 20°C and 30°C are given in Table 4. In the pretreated sample from the blank n-hexane mixture, < 1 x 10-5 g/L was found.

Table 4 n-hexane solubility of the test substance at 10, 20 and 30 °C

Stirring time (hours)	Analysed C12-BKC concentration (g/L)	Analysed C14-BKC concentration (g/L)	Analysed C16-BKC concentration (g/L)
24	<1E-5	<1E-5	<1E-5
48	<1E-5	<1E-5	<1E-5
72	<1E-5	<1E-5	<1E-5
Mean (g/L)	<1E-5	<1E-5	<1E-5
MD (%)	n.a	n.a	n.a

The n-hexane solubility at 10°C calculated as the sum of the solubilities of C12-BKC, C14-BKC and C16-BKC is < 3 x 10-5 g/L.

n-octanol

The results for the samples taken at 24, 48 and 72 hours at 20°C are given in Table 5.

For C12-BKC and C14-BKC, the maximum difference (MD) of the concentrations determined in the 24, 48 and 72 hour test samples was ≤ 15%. Based on this, the n-octanol solubility of C12-BKC and C14-BKC is given as the mean value of the analysed concentrations.

For C16-BKC, the 24-hour measurement was significantly higher than the 48- and 72- hour measurements (maximum difference > 15%). Based on this, the n-octanol solubility of C16-BKC was given as the mean value of the 48- and 72-hour measurements.

No test substance was detected in the pretreated sample from the blank n-octanol mixture.

Table 5 n-octanol solubility of the test substance at 20°C

Stirring time (hours)	Analysed C12-BKC concentration (g/L)	Analysed C14-BKC concentration (g/L)	Analysed C16-BKC concentration (g/L)
24	341	133	0.397
48	298	123	0.338
72	345	138	0.331
Mean (g/L)	328	131	0.334^1
MD (%)	15	12	2.2

¹Mean value of the 48- and 72-hour measurements

The n-octanol solubility calculated as the sum of the solubilities of C12-BKC, C14-BKC and C16-BKC is 459 g/l.

Conclusions:

Under the study conditions, the solubility of the test substance was estimated to be 549, 568,586 g/L at 10, 20 and 30°C for isopropanol, <0.00003 g/L at 10, 20 and 30°C for hexane and 459 g/L at 20°C for n-octanol, respectively.

Executive summary:

A study was conducted to determine the solubility in different solvents of the test substance, C12-16 ADBAC (purity: 99.2%) according to OECD Guideline 105 and EU Method A.6, in compliance with GLP. The solubility in isopropanol, n-hexane and n-octanol was determined using the flask method. A preliminary test was carried out as a range-finding test prior to performance of the flask method. The solubility in n-octanol was determined at 20°C. The solubility in isopropanol and n-hexane were determined at 10°C, 20°C and 30°C. The results were given as the mean value of the analysed concentrations. Under the study conditions the solubility of the test susbtance was estimated to be 549, 568, 586 g/L at 10, 20 and 30°C for isopropanol, <0.00003 g/L at 10, 20 and 30°C for hexane and 459 g/L at 20°C for n-octanol, respectively (Brekelmans, 2012).

Description of key information

The solubility in different solvents was determined using the flask method according to OECD Guideline 105 and EU Method A.6 (Brekelmans, 2012).

Additional information

 459 g/L at 20°C 

(in n-octanol)

 

Solubility in other solvents:

549, 568,586 g/L at 10, 20 and 30°C in isopropanol;

<0.00003 g/L at 10, 20 and 30°C in solubility in n-hexane