4-Morpholinepropanal, .alpha.,.alpha.-dimethyl-

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2013-03-12 to 2013-03-13

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

adopted 13 April 2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

dated 31 May 2008

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:

1.689

Temp.:

25 °C

pH:

>= 5 - <= 6

Retention Times Reference Items

Compound	RT 1	RT 2	RT 3	RT 4	RT 5	RT 6
	min.	min.	min.	min.	min.	min.
Thiourea	1.517	1.518	1.526	1.504	1.507	1.513
2-Butanone	1.962	1.961	1.972	1.952	1.952	1.958
Benzylalcohol	2.325	2.320	2.326	2.309	2.312	2.316
Acetophenone	2.826	2.823	2.831	2.808	2.812	2.818
Nitrobenzene	3.347	3.348	3.355	3.332	3.334	3.338
Benzene	4.752	4.753	4.764	4.737	4.736	4.737
Toluene	7.435	7.436	7.445	7.411	7.416	7.427

Capacity factors Reference Items

Compound	Retention Time Mean	Retention Time Stand. Dev.	Retention Time Relative Stand. Dev.	K
	min.	min.	%
Thiourea	1.514	0.008	0.527	0.0000
2-Butanone	1.960	0.007	0.382	0.2941
Benzylalcohol	2.318	0.007	0.298	0.5309
Acetophenone	2.820	0.009	0.308	0.8622
Nitrobenzene	3.342	0.009	0.271	1.2074
Benzene	4.747	0.012	0.244	2.1347
Toluene	7.428	0.013	0.174	3.9059

log K and log Pow of Reference Items

Compound	log K	log POW
2-Butanone	-0.5315	0.30
Benzylalcohol	-0.2750	1.10
Acetophenone	-0.0644	1.70
Nitrobenzene	0.0818	1.90
Benzene	0.3293	2.10
Toluene	0.5917	2.70

Equation of the regression

log k = 0.4745 * log Pow– 0.7531
with a coefficient of determination r2= 0.9539

Retention Times Test Item

Measurement	RT 1	RT 2
	min.	min.
Measurement 1	1.588	3.213
Measurement 2	1.580	3.204
Measurement 3	1.580	3.203
Mean	1.583	3.207
Standard Deviation	0.005	0.006

Capacity Factor, log Capacity Factor, log Pow Test Item Peaks

Peak	Measurement No.	K	log K	log POW
1	1	0.0488	-1.3119	-1.178
	2	0.0435	-1.3617	-1.283
	3	0.0435	-1.3617	-1.283
	Mean			-1.248
	Stand. Dev.			0.061
2	1	1.1220	0.0500	1.692
	2	1.1160	0.0477	1.687
	3	1.1154	0.0474	1.687
	Mean			1.689
	Stand. Dev.			0.003

The partition coefficient for both peaks was calculated and the higher values was chosen as the worst case representing the test item. Thus, the logPow of the test item was determined to be 1.689 at 25 °C.

Conclusions:

The partition coefficient log Pow of the test substance was determined to be log Pow = 1.689 ± 0.003.

Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance. Using the HPLC method partition coefficient Pow was determined in three measurements. Therefore the test substance was dissolved in the mobile phase (65 % methanol and 35 % water (v/v). The resulting solution of 1 g/L pH 6-7 was directly measured via HPLC-UV at 25 ± 1 °C. A pre-test was conducted to determine the retention time of the substance, the dead time of the HPLC system and to choose the suitable reference items. In the main test the reference item mix were analysed in six independent measurements and the test substance in three measurements respectively. For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference item. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The coefficient of determination r2 of the calibration function log K/Log Pow was calculated to be 0.9539. According to the guideline criteria this value was considered as sufficient to use the calibration function for the determination of the log Pow of the test item.

 Two peaks were obtained in the Chromatogram of the test substance. Due to the water content of the mobile phase hydrolyses of the test substance could not be avoided. The peak of the hydrolysis product showed a relative area of < 5 %, and was considered as minor peak and was not taken into account in the determination of log Pow of the test item. No observations were made which might cause doubts concerning the validity of the study outcome. The retention time of the test item lied within the range of the reference items and the log Pow of the test substance was determined to be 1.689 ± 0.003 at 25 °C.

Description of key information

The partition coefficient log Pow of the test substance was determined to be log Pow = 1.689 ± 0.003.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.689

at the temperature of:

25 °C

Additional information

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance. Using the HPLC method partition coefficient Pow was determined in three measurements. Therefore the test substance was dissolved in the mobile phase (65 % methanol and 35 % water (v/v). The resulting solution of 1 g/L pH 6-7 was directly measured via HPLC-UV at 25 ± 1 °C. A pre-test was conducted to determine the retention time of the substance, the dead time of the HPLC system and to choose the suitable reference items. In the main test the reference item mix were analysed in six independent measurements and the test substance in three measurements respectively. For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference item. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The coefficient of determination r2 of the calibration function log K/Log Pow was calculated to be 0.9539. According to the guideline criteria this value was considered as sufficient to use the calibration function for the determination of the log Pow of the test item.

 Two peaks were obtained in the Chromatogram of the test substance. Due to the water content of the mobile phase hydrolyses of the test substance could not be avoided. The peak of the hydrolysis product showed a relative area of < 5 %, and was considered as minor peak and was not taken into account in the determination of log Pow of the test item. No observations were made which might cause doubts concerning the validity of the study outcome. The log Pow of the test substance was determined to be 1.689 ± 0.00.3 at 25 °C.