1-ethylazepan-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:

27 Mar - 07 Jun 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

adopted in March 04, 2016

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

adopted in July 27, 1995

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Version / remarks:

adopted in August 1996

GLP compliance:

yes

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Storage conditions: at room temperature protected from light

Analytical method:

other: UPLC-MS

Type:

log Pow

Partition coefficient:

0.6

Temp.:

20 °C

pH:

ca. 7.2

Calculation Method

Pow Calculation

The Pow of the test item was calculated to be 8.7 (log Pow 0.9) using the Rekker calculation method.

pKa Values

No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

 

Shake Flask Method

The results of the shake flask method are given in the two tables below.

The analyzed concentration of the stock solution was 0.0784 g/L. Based on this the nominal quantity of the test item in the test samples was 0.157 mg. The recoveries were determined according to this value.

The log Pow values were within the criterion range of ± 0.3 log units. The Pow and log Pow of the test item is given as the mean value of all measurements.

A small response at the retention time of the test item was observed in the chromatograms of the pretreated samples from the blank mixture. The maximum contribution to the aqueous samples was 0.0046%. It was considered that it has no significant effect on the results of the samples.

Pow of the Test Item

Ratio n-octanol : water [v:v]	Analyzed concentration		Pow		log Pow	pH
	n-octanol [g/L]	water [g/L]	individual	mean
1:1	0.0218	0.00525	4.1 x 10^0	4.2 x 10^0	0.6	7.4
	0.0226	0.00543	4.2 x 10^0		0.6	7.4
1:2	0.0279	0.00691	4.0 x 10^0	4.1 x 10^0	0.6	7.4
	0.0292	0.00703	4.2 x 10^0		0.6	7.3
2:1	0.0165	0.00430	3.8 x 10^0	3.8 x 10^0	0.6	7.3
	0.0175	0.00466	3.8 x 10^0		0.6	6.3
Mean			4.0 x 10^0		0.6
Standard deviation			1.8 x 10^-1

 

Recoveries

Ratio n-octanol : water [v:v]	Analyzed quantity			Recovery [%]
	n-octanol [mg]	water [mg]	total [mg]
1:1	0.131	0.0315	0.162	103
	0.136	0.0326	0.168	107
1:2	0.112	0.0553	0.167	106
	0.117	0.0563	0.173	110
2:1	0.132	0.0172	0.150	95
	0.140	0.0186	0.159	101

 

Conclusion

The shake flask method at neutral pH was applied for the determination of the partition coefficient (Pow) of N-ethylcaprolactam.

The Pow value of the test item was 4.0 x 10⁰ . It corresponds with a log Pow value of 0.6.

Description of key information

log Pow = 0.6 at 20 °C (flask method, EU Methtod A.8)

Key value for chemical safety assessment

Log Kow (Log Pow):

0.6

at the temperature of:

20 °C