Chloroacetone

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2020-11-18

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Version / remarks:

2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

2004

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.7

Temp.:

20 °C

pH:

7

After the measurements of the retention times t_R the log k values of the reference items were plotted as a function of their log Pow values. The partition coefficient of the test item was obtained by interpolation of the calculated capacity factor on the calibration graph of the reference items.

Retention time of the dead time marker

	1^st run	2^nd run	mean value
t0 (min)	2.665	2.666	2.666

Retention times of the reference items (1^st measurement)

Reference Item	tR	k	log k	log Pow
Phenoxyacetic acid	3.076	0.154	-0.812	1.4
2,4-Dinitrophenol	3.406	0.278	-0.556	1.5
Benzoic acid	3.236	0.214	-0.670	1.9
3-Methylbenzoic acid	3.491	0.310	-0.509	2.4
3-Chlorobenzoic acid	3.613	0.355	-0.449	2.7
Diphenylamine	5.843	1.192	0.076	3.4

The first measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:

log Pow = 2.275 log k + 3.324 (r = 0.9019)

Retention times of the reference items (2^nd measurement)

Reference Item	tR	k	log k	log Pow
Phenoxyacetic acid	3.074	0.153	-0.815	1.4
2,4-Dinitrophenol	3.406	0.278	-0.556	1.5
Benzoic acid	3.236	0.214	-0.670	1.9
3-Methylbenzoic acid	3.496	0.312	-0.506	2.4
3-Chlorobenzoic acid	3.617	0.357	-0.447	2.7
Diphenylamine	5.848	1.194	0.077	3.4

The second measurement and the linear regression of the calibration graph leads to an equation for the log Pow of:

log Pow = 2.273 log k + 3.322 (r = 0.9031)

With the determined regression coefficients a and b, the log Pow of the test item can be calculated for both measurements.

Retention times of the test item

test item	tR	k	log k	log Pow	Pow
1^st measurement	4.033	0.513	-0.290	2.7	462
2^nd measurement	4.035	0.514	-0.289	2.7	462
mean value				2.7	462
standard deviation				< 0.1	< 1

The test item has a partition coefficient at 20 °C and pH = 7.0 of log Pow = 2.7 ± < 0.1.

Conclusions:

The log Pow of the test item was determined to be 2.7 at 20 °C and pH 7.

Executive summary:

An experimental study was performed to determine the water-octanol partition coefficient according to OECD Guideline 117 and Regulation (EC) No. 440/2008, Method A.8 using the HPLC method. The retention times of six reference items with known log Pow and the test item were measured and the capacity factors were determined. From the linear regression through the log Pow plotted against the logarithm of the capacity factors the log Pow of the test item could be determined. The log Pow of the test item was determined to be 2.7 at 20 °C and pH 7.

Description of key information

The log Pow of the test item was determined to be 2.7 at 20 °C and pH 7 (reference 4.7-1).

Key value for chemical safety assessment

Log Kow (Log Pow):

2.7

at the temperature of:

20 °C

Additional information

An experimental study was performed to determine the water-octanol partition coefficient according to OECD Guideline 117 and Regulation (EC) No. 440/2008, Method A.8 using the HPLC method. The retention times of six reference items with known log Pow and the test item were measured and the capacity factors were determined. From the linear regression through the log Pow plotted against the logarithm of the capacity factors the log Pow of the test item could be determined. The log Pow of the test item was determined to be 2.7 at 20 °C and pH 7.