methyl 2-hydroxybut-3-enoate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2021-08-04

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: EU Method A.24 (Partition Coefficient - HPLC Method)

Version / remarks:

2016

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

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:

< 0.3

Temp.:

25 °C

Remarks on result:

other: pH not reported

Type:

log Pow

Partition coefficient:

0.13

Temp.:

25 °C

Remarks on result:

other: Extrapolated value, pH not reported

The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using eight reference items.

The capacity factors (k) were calculated from the dead time and retention times of the reference items. The log k data of the reference items were plotted against their log Pow values. The equation of the curve fitted to the calibration points is as follows:

log k = 0.659 * log Pow - 0.374 (Rsq = 0.927)

 

Table 1. Measured and calculated data of the reference items

Chemical name	log Pow OECD 117	Retention time (min)	log k Calculated	Repeatability Δlog Pow (log unit)	Accuracy (log unit)	log Pow Calculated
Thiourea		2.83
		2.83
		2.83
	Mean	2.83
	CV%	0.00
2-Butanone	0.3	5.64	-0.003	0.00	0.26	0.6
		5.64	-0.003			0.6
		5.64	-0.003			0.6
	Mean	5.64	-0.003			0.6
	CV%	0.00	-			-
Acetanilide	1.0	7.35	0.203	0.00	0.12	0.9
		7.35	0.203			0.9
		7.36	0.204			0.9
	Mean	7.35	0.204			0.9
	CV%	0.08	-			-
Benzyl Alcohol	1.1	7.57	0.224	0.00	0.19	0.9
		7.58	0.225			0.9
		7.59	0.226			0.9
	Mean	7.58	0.225			0.9
	CV%	0.13	-			-
Phenol	1.5	10.00	0.404	0.00	0.32	1.2
		10.01	0.404			1.2
		10.04	0.406			1.2
	Mean	10.02	0.405			1.2
	CV%	0.21	-			-
Benzonitrile	1.6	20.77	0.802	0.00	0.19	1.8
		20.79	0.803			1.8
		20.88	0.805			1.8
	Mean	20.81	0.803			1.8
	CV%	0.28	-			-
Acetophenone	1.7	18.46	0.742	0.00	0.00	1.7
		18.49	0.743			1.7
		18.54	0.744			1.7
	Mean	18.50	0.743			1.7
	CV%	0.22	-			-
Methyl Benzoate	2.1	35.89	1.068	0.00	0.09	2.2
		35.95	1.068			2.2
		36.09	1.070			2.2
	Mean	35.98	1.069			2.2
	CV%	0.29	-			-
Ethyl Benzoate	2.6	74.09	1.401	0.01	0.10	2.7
		74.24	1.402			2.7
		74.64	1.404			2.7
	Mean	74.32	1.402			2.7
	CV%	0.38	-			-

 

Table 2. Measured and calculated data of the test item

	Retention time (min)	log k*	log Pow*	Pow*
		Calculated
Test Item	4.29	-0.287	0.13	1.4
Test Item	4.29	-0.287	0.13	1.4
Test Item	4.29	-0.287	0.13	1.4
Mean	4.29	-0.287	0.13	1.4

Conclusions:

The log Pow of the test item was determined to be < 0.3.

Executive summary:

An experimental study was performed to determine the water-octanol partition coefficient according to Regulation (EC) No 440/2008 Method A.24. and OECD Test Guidelines 117 using the HPLC method. The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using eight reference items. The retention time of the test item was found to be lower than the retention time of the first eluting standard with a log Pow of 0.3. Therefore, the log Pow of the test item was determined to be < 0.3. The extrapolated log Pow was determined to be 0.13.

Description of key information

The log Pow of the test item was determined to be < 0.3. The extrapolated value of 0.13 will be used for further risk assessment purposes.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.13

at the temperature of:

20 °C

Additional information

An experimental study was performed to determine the water-octanol partition coefficient according to Regulation (EC) No 440/2008 Method A.24. and OECD Test Guidelines 117 using the HPLC method. The three calibration series and three test item series were measured alternately. The partition coefficient Pow was determined based on a calibration curve using eight reference items. The retention time of the test item was found to be lower than the retention time of the first eluting standard with a log Pow of 0.3. Therefore, the log Pow of the test item was determined to be < 0.3. The extrapolated log Pow was determined to be 0.13.