1-(2,4-dichlorophenyl)ethan-1-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 14 February 2018 to 27 February 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:

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

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

ca. 2.62

Temp.:

20 °C

pH:

>= 6.34 - <= 6.74

The test item stock solution was prepared in 1-octanol water pre-saturated with water.The measured1-(2,4-dichlorophenyl)ethanoneconcentration in stock solution (1-octanol)was6.3400g/kg (5.2305 g/L). Density of 1-octanol (supplier data) is 0.825 g/L.

 

Table 1: Calibration solution

Weight [mg]	Dilution [mL]	Cw [mg/mL]	Peak area		Average peak area Aw	f	Average  f
20.15	25-0.2-25	0.00064287	59165	59177	59171	0.00001086	0.00001103
	25-1.0-25	0.00642866	573687	573772	573729,5	0.00001121

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	2020.45	5	404.09	95980	95817	95898.5	0.0026
2/w	2019.20	5	403.84	94897	95489	95193.0	0.0026
3/w	2024.55	5	404.91	142467	142981	142724.0	0.0039
4/w	2034.10	5	406.82	139506	140905	140205.5	0.0038
5/w	1972.25	5	394.45	44842	44540	44691.0	0.0013
6/w	1987.25	5	397.45	60949	60431	60690	0.0017
stock	82.1	10-0.1-10	0.0821	47026	47314	47170.0	6.3400
1/o	80.25	10	8.025	851148	851893	851520.5	1.1709
2/o	82.40	10	8.240	847056	847264	847160.0	1.1345
3/o	85.55	10	8.555	1361771	1369506	1365638.5	1.7615
4/o	82.85	10	8.285	1322661	1322353	1322507.0	1.7614
5/o	76.80	10	7.680	693863	696989	695426.0	0.9992
6/o	83.35	10	8.335	683212	660035	671623.5	0.8892

Table 3: Results of measurements at 20.0°C

Vial number	1	2	3	4	5	6
Temperature,                                  °C	19.9		19.9		20.0
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
1-(2,4-dichlorophenyl)ethanone concentration in water phase,         g/L	0.0026	0.0026	0.0039	0.0038	0.0013	0.0017
1-(2,4-dichlorophenyl)ethanone concentration in 1-octanol phase, g/kg	1.1709	1.1345	1.7615	1.7614	0.9992	0.8892
1-(2,4-dichlorophenyl)ethanone concentration in 1-octanol phase,   g/L	0.9660	0.9360	1.4532	1.4532	0.8243	0.7336
Mass of1-(2,4-ichlorophenyl)ethanone in water phase∙10^3,                          g	0.0130	0.0130	0.0261	0.0255	0.0043	0.0056
Mass of1-(2,4-ichlorophenyl)ethanone in 1-octanol phase∙10^3,                    g	4.8300	4.6800	4.7956	4.7956	5.5228	4.9151
Mass of1-(2,4-ichlorophenyl)ethanone in both phases∙10^3,                              g	4.8430	4.6930	4.8217	4.8211	5.5271	4.9207
Added mass of1-(2,4-dichlorophenyl)ethanone∙10^3, g	5.2305	5.2305	5.2305	5.2305	5.2305	5.2305

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	6.66	6.67	6.36	6.34	6.74	6.70

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	371.54	360.00	372.62	382.42	634.08	431.53
log Pow= log(C1-octanol/Cwater)	2.57	2.56	2.57	2.58	2.80	2.64
Average log Pow+ standard deviation	2.57 ± 0.01		2.58 ± 0.01		2.72 ± 0.11
Average log Pow+ standard deviation	2.62±0.08

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 6.34 - 6.74 is 2.62 ± 0.08.

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 Spectra-Physics. 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 6.34 - 6.74 is 2.62 ± 0.08.

Description of key information

Key study: OECD 107 and EU method A.8. GLP study. 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 6.34 - 6.74 is 2.62 ± 0.08.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.62

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 Spectra-Physics. The calculated value of logarithm to the base 10 of the test item partition coefficient 1-octanol/water (log Pow) at 20.0 ºCand at pH ranging 6.34 - 6.74 is 2.62 ± 0.08.