[No public or meaningful name is available]

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018-02-20

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Deviations:

no

GLP compliance:

no

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

<= -3.5

Temp.:

20 °C

pH:

7

Remarks on result:

other: monoester

Key result

Type:

log Pow

Partition coefficient:

0.73

Temp.:

20 °C

pH:

7

Remarks on result:

other: diester

Key result

Type:

log Pow

Partition coefficient:

> 3.43

Temp.:

20 °C

pH:

7

Remarks on result:

other: triester

Solubility of component 1 and component 2 in the 1-octanol phases:

 

Flask	Area component 1	mg/L component 1	Area component 2	mg/L component 2	Area component 3	mg/L component 3
Oct 1	-	< 0.18	8253773	1966.8	1288476	474.2
Oct 2	-	< 0.18	8412827	1998.4	1306737	487.9
Oct 3	-	< 0.18	8332116	1982.3	1449996	515.8
Oct 4	-	< 0.18	8494387	2014.6	1467961	520.4
Oct 5	-	< 0.18	8593549	2034.4	1459382	518.2
Oct 6	-	< 0.18	8616799	2039	1483584	524.4
Oct 7	-	< 0.18	8514205	2018.6	1468155	520.5
Oct 8	-	< 0.18	8631696	2042	1532184	536.7
Oct 9		< 0.18	8635309	2042.7	1612707	557

 

Solubility of component 1, 2 and component 3 in the water phases

 

 

Flask	Area	mg/L	Area	mg/L	Area	mg/L
	component 1	component 1	component 2	component 2	component 3	component 3
WEM 1	3508219	1142.5	21999	370.6	-	< 0.19
WEM 2	3706415	1186.6	24111	371	-	< 0.19
WEM 3	3641642	1172.3	25321	371.2	-	< 0.19
WEM 4	1247428	552.8	34784	373	-	< 0.19
WEM 5	1247407	552.7	33882	372.8	-	< 0.19
WEM 6	1321984	575.8	29290	372	-	< 0.19
WEM 7	428406	272.2	3114	367	-	< 0.19
WEM 8	438477	276	43275	374.6	-	< 0.19
WEM 9	429347	272.6	44794	374.9	-	< 0.19

 

 

Calculation of the log Pow of component 1 (monoester):

 

Flask	Phase	Concentration mg/L	logPow	Average logPow	Standard Deviation
1	1-Octanol	< 0.18	> 3.80	> -3.50	0.27
	Water	1142.5
2	1-Octanol	< 0.18	> 3.82
	Water	1186.6
3	1 -Octanol	< 0.18	> 3.81
	Water	1172.3
4	1-Octanol	< 0.18	>-3.49
	Water	552.8
5	1 -Octanol	< 0.18	>-3.49
	Water	552.7
6	1-Octanol	< 0.18	> 3.50
	Water	575.8
7	1-Octanol	< 0.18	> -3.18
	Water	272.2
8	1 -Octanol	< 0.18	>-3.19
	Water	276
9	1-Octanol	< 0.18	>-3.18
	Water	272.6

 

 

Calculation of the log Pow of component 2 (diester)

 

Flask	Phase	Concentration mg/L	logPow	Average logPow	Standard Deviation
1	1-Octanol	1966.8	0.725	0.73	0.005
	Water	370.6
2	1-Octanol	1998.4	0.731
	Water	371
3	1 -Octanol	1982.3	0.728
	Water	371.2
4	1-Octanol	2014.6	0.732
	Water	373
5	1 -Octanol	2034.4	0.737
	Water	372
6	1-Octanol	2039	0.739
	Water	372
7	1-Octanol	2018.6	0.74
	Water	367
8	1 -Octanol	2042	0.736
	Water	374.6
9	1-Octanol	2042.7	0.736
	Water	374.9

 

Calculation of the log Pow of component 3 (diester)

 

Flask	Phase	Concentration mg/L	logPow	Average logPow	Standard Deviation
1	1-Octanol	474.2	>3.40	> 3.43	0.02
	Water	< 0.19
2	1-Octanol	487.9	> 3.41
	Water	< 0.19
3	1 -Octanol	515.8	> 3.43
	Water	< 0.19
4	1-Octanol	520.4	> 3.44
	Water	< 0.19
5	1 -Octanol	518.2	> 3.44
	Water	< 0.19
6	1-Octanol	524.4	> 3.44
	Water	< 0.19
7	1-Octanol	520.5	> 3.44
	Water	< 0.19
8	1 -Octanol	536.7	> 3.45
	Water	< 0.19
9	1-Octanol	557	> 3.47
	Water	< 0.19

 

Conclusions:

The logPow was determined to be > -3.50 for the monoester, 0.73 for the diester and >3.43 for the triester.

Executive summary:

A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. An aliquot of the stock solution was treated in three runs with different amounts of water (saturated with 1-Octanol). Duplicate vessels containing accurately measured amounts of the solvent and the stock solution in all three runs were prepared. The samples were shaken and then allowed to separate the phases. Afterwards the concentrations of the test item in all phases are determined by HPLC method with external calibration. The logPow was determined to be > -3.50 for the monoester, 0.73 for the diester and >3.43 for the triester at 20 °C and pH = 7.

Description of key information

The logPow was determined to be > -3.50 for the monoester, 0.73 for the diester and >3.43 for the triester at 20 °C and pH = 7.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.73

at the temperature of:

20 °C

Additional information

A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. An aliquot of the stock solution was treated in three runs with different amounts of water (saturated with 1-Octanol). Duplicate vessels containing accurately measured amounts of the solvent and the stock solution in all three runs were prepared. The samples were shaken and then allowed to separate the phases. Afterwards the concentrations of the test item in all phases are determined by HPLC method with external calibration. The logPow was determined to be > -3.50 for the monoester, 0.73 for the diester and >3.43 for the triester at 20 °C and pH = 7.