Benzyl-C12-14-alkyldimethylammonium chlorides

Solubility in organic solvents / fat solubility

Link to relevant study record(s)

Reference

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

key study

Study period:

From July 18, 2011 to April 23, 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

KL2 due to RA

Justification for type of information:

Refer to the Quaternary ammonium salts (QAS) category or section 13 of IUCLID for details on the category justification.

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 read across 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 read across 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 read across 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 (Brekelmans, 2012). Based on the results of the read across, a similar solubility in organic solvent is expected for the test substance.

Description of key information

The solubility in organic solvents was determined based on a study conducted with the read across substance, C12-16 ADBAC, using the flask method according to OECD Guideline 105 and EU Method A.6 (Brekelmans, 2012). 

Additional information

Solubility in octanol: 459 g/L at 20.3 ± 0.5°C