N,N'-(ethoxymethylsilylene)bis[N-methylbenzamide]

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

March 27, 2017 - March 31, 2017

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

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: room temperature.

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 0.95

Temp.:

20 °C

pH:

ca. 4.18 - ca. 4.6

The test item stock solution was prepared in water pre-saturated with 1-octanol. The measured N,N'-(ethoxymethylsilylene)bis[Nmethylbenzamide] concentration in stock solution (water) was 4.7396 g/kg (4.7396g/L). Density of 1-octanol (supplier data) is 0.825 g/L.

 

Determination of N,N'-(ethoxymethylsilylene)bis[Nmethylbenzamide]contentin water phase and 1-octanol phase.

 

Table 1: Calibration solution

Weight [mg]	Dilution [ml]	Cw [mg/ml]	Peak area		Average peak area Aw	f	Average  f
33.00	25-0.8-25-2-25	0.00287232	164563	164642	164602.5	0.00001745	0.00001831
	25-0.8-25-0.5-25	0.00071808	37205	37720	37462.5	0.00001917

 

Table 2: Study solution

Sample	Weight of the sample [mg]	Dilution [ml]	Cp [mg/mL]	Peak area		Average peak area Ap	X [g/kg]
1/w	201.1	25	8.0440	44079	43776	43927.5	0.1000
2/w	202.7	25	8.1080	41071	41568	41319.5	0.0933
3/w	200.3	25	8.0120	57176	57260	57218	0.1308
4/w	202.25	25	8.0900	60329	60932	60630.5	0.1372
5/w	202.2	25	8.0880	32920	33074	32997	0.0747
6/w	199.7	25	7.9880	33012	33537	33274.5	0.0763
stock	198.8	25-1.0-10	0.7952	203547	208157	205852	4.7396
1/o	162.75	25-1.2-10	0.781200	46651	46601	46626	1.0928
2/o	166.35	25-1.2-10	0.798480	43685	43586	43635.5	1.0006
3/o	162.92	25-1.2-10	0.782016	60550	60541	60545.5	1.4175
4/o	163.85	25-1.2-10	0.786480	60346	60164	60255	1.4027
5/o	163.45	25-1.2-10	0.784560	36925	36662	36793.5	0.8586
6/o	165.95	25-1.2-10	0.796560	34851	34167	34509	0.7932

 

Table 3. Results of measurements at 20.0°C

Vial number	1	2	3	4	5	6
Temperature,°C	20.0		20.2		20.0
Volume of added stock solution, mL	1	1	1	1	1	1
Volume of water, mL	4	4	5.7	5.7	2.3	2.3
Volume of 1-octanol, mL	5	5	3.3	3.3	6.7	6.7
Volume 1-octanol phase/ volume of water phase	1:1		1:2		2:1
N,N'-(ethoxymethylsilylene)bis[N-methylbenzamide]concentration in water phase, g/l	0.1000	0.0933	0.1308	0.1372	0.0747	0.0763
N,N'-(ethoxymethylsilylene)bis[N-methylbenzamide] concentration in 1-octanol phase, g/kg	1.0928	1.0006	1.4175	1.4027	0.8586	0.7932
N,N'-(ethoxymethylsilylene)bis[N-methylbenzamide]concentration in 1-octanol phase, g/l	0.9016	0.8255	1.1694	1.1572	0.7083	0.6544
Mass ofN,N'-(ethoxymethylsilylene)bis[N-methylbenzamide]in water phase∙10^3, g	0.5000	0.4665	0.8764	0.9192	0.2465	0.2518
Mass of N,N'-(ethoxymethylsilylene)bis[N-methylbenzamide] in 1-octanol phase∙10^3, g	4.5080	4.1275	3.8590	3.8188	4.7456	4.3845
Mass of N,N'-(ethoxymethylsilylene)bis[N-methylbenzamide] in both phases∙10^3, g	5.0080	4.5940	4.7354	4.7380	4.9921	4.6363
Added mass of N,N'-(ethoxymethylsilylene)bis[N-methylbenzamide]∙10^3, g	4.7396	4.7396	4.7396	4.7396	4.7396	4.7396

 

Table 4. Measured pH values of water phase

Vial number	1	2	3	4	5	6
pH before test	6.15	6.15	6.15	6.15	6.15	6.15
pH after test	4.43	4.44	4.60	4.60	4.18	4.20

Table 5. Calculated values of partition coefficient 1-octanol/water 

Vial number	1	2	3	4	5	6
Volume 1-octanol phase/volume of water phase	1:1		1:2		2:1
Pow= C1-octanol/Cwater	9.02	8.85	8.94	8.43	9.48	8.58
log Pow= log(C1-octanol/Cwater)	0.96	0.95	0.95	0.93	0.98	0.93
Average log Pow+ standard deviation	0.96 ± 0.01		0.94 ± 0.01		0.96 ± 0.04
Average log Pow+ standard deviation	0.95±0.01

Conclusions:

The calculated value of logarithm to the base 10 of the test item partition coefficient 1-octanol/water (log Pow) at 20.0 ºC and at pH ranging from 4.18 to 4.6 in water is 0.95 ± 0.01.

Executive summary:

The determination of partition coefficient 1-octanol/water was performed according to OECD 107 and EU method A.8 (flask method), following GLP. The concentrations of test item were determined in both phases by HPLC method, using a liquid chromatograph Shimadzu. The calculated value of logarithm to the base 10 of the test item partition coefficient 1-octanol/water (log Pow) at 20.0 ºC and at pH ranging from 4.18 to 4.6 in water is 0.95 ± 0.01.

Description of key information

Key study: OECD 107 and EU method A.8. GLP study. The partition coefficient 1-octanol/water (log Pow) of the test item at 20.0 ºC and at pH ranging from 4.18 to 4.6 in water is 0.95 ± 0.01.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.95

at the temperature of:

20 °C

Additional information

Key study: The determination of partition coefficient 1-octanol/water was performed according to OECD 107 and EU method A.8 (flask method), following GLP. The concentrations of test item were determined in both phases by HPLC method, using a liquid chromatograph Shimadzu. The calculated value of logarithm to the base 10 of the test item partition coefficient 1-octanol/water (log Pow) at 20.0 ºC and at pH ranging from 4.18 to 4.6 in water is 0.95 ± 0.01.