1-[(4-chlorophenyl)sulfanyl]propan-2-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From May 7th, 2018 to May 16th, 2018

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:

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

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.44

Temp.:

20 °F

pH:

>= 6.44 - <= 6.56

Table 1. Calculated values of 1-octanol/water partition coefficient for the test item

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	270.31	263.43	297.42	280.12	250.83	301.91
log Pow = Log(C1-octanol/Cwater)	2.43	2.42	2.47	2.45	2.40	2.48
Average log Pow + standard deviation	2.43 ± 0.01		2.46 ± 0.02		2.44 ± 0.06
Average log Pow + standard deviation	2.44 ± 0.02

Table 2.Calibration solution

Weight [mg]	Dilution [ml]	Cw [mg/ml]	Peak area		Average peak area Aw	f	Average f
10.30	25-1.2-25	0.01965734	354580	359737	357158.5	0.00005504	0.00004631
	25-1.2-25-0.5-10	0.00081906	21410	22188	21799	0.00003757

Table 3. Study solution

Sample	Weight of the sample [mg]	Dilution [ml]	Cp [mg/ml]	Peak area		Average peak area Ap	X [g/kg]
1/w	1997.55	5	399.51	26903	27198	27050.5	0.0031
2/w	1999.40	5	399.88	27448	27750	27599.0	0.0032
3/w	2002.35	5	400.47	36821	37948	37384.5	0.0043
4/w	1996.75	5	399.35	40670	39335	40002.5	0.0046
5/w	1603.55	5	320.71	17461	17405	17433.0	0.0025
6/w	1972.60	5	394.52	17617	17862	17739.5	0.0021
stock	83.65	25-1.0-25	0.13384	14379	14086	14232.5	4.9241
1/o	79.45	25	3.178	69900	69521	69710.5	1.0157
2/o	88.15	25	3.526	78576	77037	77806.5	1.0218
3/o	82.55	25	3.302	109880	111206	110543.0	1.5502
4/o	82.40	25	3.296	110045	112299	111172.0	1.5619
5/o	84.50	25	3.380	54849	56114	55481.5	0.7601
6/o	86.25	25	3.450	57240	57277	57258.5	0.7685

Table 4. Results of measurements at 20.0 ± 1.0 C

Vial number	1	2	3	4	5	6
Temperature, °C	20.3		20		20
Volume of added stock solution, mL	1	1	1	1	1	1
Volume of water, mL	5	5	6.7	6.7	3.3	3.3
Volume of 1-octanol, mL	4	4	2.3	2.3	5.7	5.7
Volume 1-octanol phase/volume of water phase	1:1		1:2		2:1
Test item concentration in water phase, g/L	0.0031	0.0032	0.0043	0.0046	0.0025	0.0021
Test item concentration in 1-octanol phase, g/kg	1.0157	1.0218	1.5502	1.5619	0.7601	0.7685
Test item concentration in 1-octanol phase, g/L	0.8380	0.8430	1.2789	1.2886	0.6271	0.6340
Mass of the test item in water phase x 10^3, g	0.0155	0.0160	0.0288	0.0308	0.0083	0.0069
Mass of the test item in 1-octanol phase x 10^3, g	4.1898	4.2149	4.2204	4.2523	4.2015	4.2479
Mass of test item in both phases x 10^3, g	4.2053	4.2309	4.2492	4.2831	4.2097	4.2548
Added mass of the test item-3 x 10^3, g	4.0624	4.0624	4.0624	4.0624	4.0624	4.0624

 

Conclusions:

The partition coefficient of the test item (logPow) was 2.44 at 20ºC.

Executive summary:

The 1-octanol/water partition coefficient of the test item was determined using the shake flask method and following OECD Guideline 107 and EU method A.8, under GLP conditions. Water and 1-octanol phases were saturated by shaking, at a temperature of 20 ± 1ºC. Three tests were performed using three different ratios of 1-octanol to water (1:1, 1:2, 2:1) and the concentration of the test item in each solution was measured by means of a validated HPLC method. Two replicate measurements per ratio were performed. The average partition coefficient (log Pow) of the test item was 2.44 at 20 ± 0.5ºC and a pH range of 6.44 -6.56 .

Description of key information

Key study. Method according to OECD 107/ EU A.8, GLP study. The partition coefficient of the test item (log Pow) was 2.44 at 20ºC .

Key value for chemical safety assessment

Log Kow (Log Pow):

2.44

at the temperature of:

20 °C

Additional information

The 1-octanol/water partition coefficient of the test item was determined using the shake flask method and following OECD Guideline 107 and EU method A.8, under GLP conditions. Water and 1-octanol phases were saturated by shaking, at a temperature of 20 ± 1ºC. Three tests were performed using three different ratios of 1-octanol to water (1:1, 1:2, 2:1) and the concentration of the test item in each solution was measured by means of a validated HPLC method. Two replicate measurements per ratio were performed. The average partition coefficient (log Pow) of the test item was 2.44 at 20 ± 0.5ºC and a pH range of 6.44 -6.56.