1H-Imidazolium, 1,3-diethyl-, acetate (1:1)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

1,3-diethyl-1H-imidazol-3-ium acetate

EC Number:

692-759-5

Cas Number:

1040916-84-4

Molecular formula:

C7 H13 N2 . C2 H3 O2

IUPAC Name:

1,3-diethyl-1H-imidazol-3-ium acetate

Test material form:

other: subcooled liquid

Details on test material:

Name of test material (as cited in study report): 1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
Analytical purity: 97.4 ± 0.1 g/ 100 g (1H NMR; study no 12L00098)
Lot/batch No.: 4-5441-2379 VTA
Storage condition of test material: ambient temperature

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Partition coefficient 1

Key result

Type:

log Pow

Partition coefficient:

-3.4

Temp.:

23 °C

pH:

6.3

Remarks on result:

other: determined via 1,3-diethyl-1-Himidazolium

Partition coefficient 2

Key result

Type:

log Pow

Partition coefficient:

-1.9

Temp.:

23 °C

pH:

6.3

Remarks on result:

other: determined via acetate

Any other information on results incl. tables

Determination of 1,3-diethyl-1-H-imidazolium (EEIM) by HPLC

Amount of test item calculated as EEIM in the stock solutions

Stock solution	Concentration of test item nominal [mg/l]	Concentration of test item found [mg/l]	Recovery [%]
1	1591	1720	108.1
2	1612	1734	107.6

 

log Pow calculation via EEIM

Test	tot. conc. [mg/100 ml]	Vwater [mI]	V n-octanol [mI]	C found in water [mg/l]	C found in n-octanol [mg/l]	Pow	log Pow
1a	1590.8	40	20	1768.78	1.459	0.00082	-3.08
1b	1590.8	20	20	1755.24	0.582	0.00033	-3.48
1c	1590.8	20	40	1736.46	0.647	0.00037	-3.43
2a	1611.9	40	20	1726.42	0.602	0.00035	-3.46
2b	1611.9	20	20	1750.54	0.735	0.00042	-3.38
2c	1611.9	20	40	1750.90	0.560	0.00032	-3.50
					Mean	0.00044	-3.39
					SD	±0.00019	± 0.15

 

Recovery (values calculated with Excel, rounded values)

Test	mexp [mg]	m found water [mg]	m found n-octanol [mg]	m found total [mg]	Recovery [%]	pH buffer
1a	63.632	70.751	0.029	70.780	111.2	6.2
1b	31.816	35.105	0.012	35.116	110.4	6.3
1c	31.813	34.729	0.026	34.755	109.2	6.4
2a	64.476	69.057	0.012	69.069	107.1	6.2
2b	32.238	35.011	0.015	35.026	108.6	6.3
2c	32.238	35.018	0.022	35.040	108.7	6.4
Water used						6.5

*: The mean of all pH values of the water phases. pH - 6.3

 

 

Determination of acetate by ion chromatography

Amount of test item calculated as acetate in the stock solutions

Stock solution	Concentration of test item nominal [mg/l]	Concentration of test item found [mg/l]	Recovery [%]
1	1591	1550	97.4
2	1612	1550	96.2

 

log Pow calculation via acetate

Test	tot. conc. [mg/100 ml]	Vwater [mI]	V n-octanol [mI]	C found in water [mg/l]	C found in n-octanol [mg/l]	Pow	log Pow
1a	1590.8	40	20	1550	22	0.01419	-1.85
1b	1590.8	20	20	1550	20	0.01290	-1.89
1c	1590.8	20	40	1550	15	0.00968	-2.01
2a	1611.9	40	20	1650	23	0.01394	-1.86
2b	1611.9	20	20	1550	20	0.01290	-1.89
2c	1611.9	20	40	1600	17	0.01063	-1.97
					Mean	0.01237	-1.91
					SD	±0.00182	± 0.07

 

Recovery (values calculated with Excel, rounded values)

Test	mexp [mg]	m found water [mg]	m found n-octanol [mg]	m found total [mg]	Recovery [%]	pH buffer
1a	63.632	62.000	0.440	62.440	98.1	6.2
1b	31.816	31.000	0.400	31.400	98.7	6.3
1c	31.816	31.000	0.600	31.600	99.3	6.4
2a	64.476	66.000	0.460	66.460	103.1	6.2
2b	32.238	31.000	0.400	31.400	97.4	6.3
2c	32.238	32.000	0.680	32.680	101.4	6.4
Water used						6.5

*: The mean of all pH values of the water phases. pH - 6.3

 

Solubility in n-octanol

Additionally the solubility of the test item in n-octanol was tested. The test item shows complete miscibility with n-octanol at 23°C and 20.0°C ± 0.5°C.

Results

log Pow= -3.4 at 23°C, determined via 1,3-diethyl-1-Himidazolium
log Pow= -1.9 at 23°C, determined via acetate
both at pH = 6.3 (mean of all pH values of the water phases)