Cyclohexadecen-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:

2016-11-01 to 2016-11-02

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:

2004

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

6.5

Temp.:

23 °C

pH:

ca. 7

Remarks on result:

other:

Remarks:

resulted in a range of 6.25-6.78

Calibration Data of the Reference Items:

Reference item	logPow	Ist Calibration			2^ndCalibration
		... tR1 [min]	k	logk	tR2 [min]	k	logk
Allyl phenyl ether	2.9	2.885	4.41	0.645	2.901	4.44	0.648
Ethylbenzene	3.2	3.962	6.43	0.808	3.990	6.49	0.812
Isopropylbenzene	3.7	5.111	8.59	0.934	5.146	8.65	0.937
n-Butylbenzene	4.6	8.295	14.6	1.16	8.357	14.7	1.17
Fluoranthene	5.1	9.845	17.5	1.24	9.904	17.6	1.25
Triphenylamine	5.7	13.759	24.8	1.39	13.862	25.0	1.40
DDT	6.5	19.914	36.4	1.56	19.558	35.7	1.55

Retention Times, Capacity Factors and Partition Coefficients of Signal 1:

Test item	tR [min]	k	logk	logPow
				lst Calibration	2nd Calibration
	18.582	33.9	1.53	6.26 ± 0,10 5.99 to 6.53 (95 % CI)	6.26 ± 0.10 5.99 to 6.53 (95 % CI)
	18.615	33.9	1.53
Mean	18.60	33.9	1.53	6.25

Retention Times, Capacity Factors and Partition Coefficients of Signal 2:

Test item	tR [min]	k	logk	logPow
				ist Calibration	2nd Calibration
	19.733	36.0	1.56	6.38 ± 0.11 6.10 to 6.66 (95 % CI)	6.37 ± 0.12 6.13 to 6.67 (95 % CI)
	19.768	36.1	1.56
Mean	19.75	36.1	1.56	6.37

Retention Times, Capacity Factors and Partition Coefficients of Signal 3:

Test item	tR [min]	k	logk	logPow
				ist Calibration	2^ndCalibration
	20.704	37.8	1.58	6.46 ± 0.11 6.17 to 6.75 (95 % CI)6.13	6.45 ± 0.12 to 6.77 (95 % CI)
	20.743	37.9	1.58
Mean	20.72	37.9	1.58	6.45

Retention Times, Capacity Factors and Partition Coefficients of Signal 4:

Test item	tR [min]	k	logk	logPow
				Ist Calibration	2nd Calibration
	21.846	40.0	1.60	6.54 ± 0.12 6.24 to 6.84 (95 % Cl)	6.53 ± 0.13 6.20 to 6.86 (95 % CI)
	21.884	40.1	1.60
Mean	21.87	40.0	1.60	6.54

Retention Times, Capacity Factors and Partition Coefficients of Signal 5:

Test item	tR [min]	k	logk	logPow
				1st Calibration	2nd Calibration
	22.991	42.1	1.62	6.66 ± 0.12 6.35 to 6.98 (95 % CI)	6.65 ± 0.13 6.31 to 6.99 (95 % CI)
	23.034	42.2	1.63
Mean	23.01	42.2	1.63	6.66

Retention Times, Capacity Factors and Partition Coefficients of Signal 6:

Test item	tR [min]	k	logk	logPow
				1st Calibration	2nd Calibration
	24.101	44.2	1.65	6.74 ± 0.13 6.42 to 7.07 (95 % CI)	6.73 ± 0.14 6.38 to 7.09 (95 % CI)
	24.155	44.3	1.65
Mean	24.13	44.3	1.65	6.74

Retention Times, Capacity Factors and Partition Coefficients of Signal 7:

Test item	tR [min]	k	logk	logPow
				lst Calibration	2nd Calibration
	24.943	45.8	1.66	6.79 ± 0.13 6.46 to 7.11 (95 % C1)	6.77 ± 0.14 6.42 to 7.13 (95 % C1)
	24.952	45.8	1.66
Mean	24.948	45.8	1.66	6.78

tR     Retention firne; k       Capacity factor test item; Pow  Partition Coefficient(n-octanol / water); CI      Confidence Interval

Summarized Results of the Partition Coefficient of the Test Item:

Test item	Log Pow		Mean	Area [%]
	1st Calibration	2^ndCalibration
Signal 1	6.26 ± 0.10 5.99 to 6.53 (95 % CI)	6.26 ± 0.10 5.99 to 6.53 (95 % CI)	6.25	5.22
Signal 2	6.38 ± 0.11 6.10 to 6.66 (95 % CI)	6.37 ± 0.12 6.13 to 6.67 (95 % CI)	6.37	7.07
Signal 3 (highest)	6.46 ± 0.11 6.17 to 6.75 (95 % CI)	6.45 ± 0.12 6.13 to 6.77 (95 % CI)	6.45	42.0
Signal 4	6.54 ± 0.12 6.24 to 6.84 (95 % CI)	6.53 ± 0.13 6.20 to 6.86 (95 % CI)	6.54	29.4
Signal 5	6.66 ± 0.12 6.35 to 6.98 (95 % CI)	6.65 ± 0.13 6.31 to 6.99 (95 % CI)	6.66	10.8
Signal 6	6.74 ± 0.13 6.42 to 7.07 (95 % CI)	6.73 ± 0.14 6.38 to 7.09 (95 % Cl)	6.74	3.96
Signal 7	6.79 ± 0.13 6.46 to 7.11 (95 % CI)	6.77 ± 0.14 6.42 to 7.13 (95 % CI)	6.78	1.57
		Weighted Mean	6.50

Conclusions:

The weighted average mean partition coefficient log Pow of the test item was determined to be 6.50 (signal range of 6.25-6.78).

Executive summary:

The partition coefficient(n-octanol / water) of test item was determined according to OECD Guideline 117 (2004) and Council Regulation (EC) No. 440/2008 Method A.8 under GLP. The test was performed with a concentration of 1000 mg/L test item in 65% methanol: 35% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection. Calibration was performed using seven reference items with known log Pow values (given by the guidelines). As the capacity factors of the test item are in the range of 4,4' DDT (the reference item with the highest capacity factor), some values were extrapolated from the calibration data. Nevertheless, as the test item capacity factors are only slightly outside the calibration range (less than 0.3 log units) an extrapolation was deemed to be acceptable. Finally, a weighted average mean based on the peak area of the respective signals was calculated to be 6.50 at 23 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.5

at the temperature of:

23 °C

Additional information

The partition coefficient(n-octanol / water) of test item was determined according to OECD Guideline 117 (2004) and Council Regulation (EC) No. 440/2008 Method A.8 under GLP. The test was performed with a concentration of 1000 mg/L test item in 65% methanol: 35% HPLC water. Samples of the test item were analysed via HPLC on a C18 column with diode array detection. Calibration was performed using seven reference items with known log Pow values (given by the guidelines). As the capacity factors of the test item are in the range of 4,4' DDT (the reference item with the highest capacity factor), some values were extrapolated from the calibration data. Nevertheless, as the test item capacity factors are only slightly outside the calibration range (less than 0.3 log units) an extrapolation was deemed to be acceptable. Finally, a weighted average mean based on the peak area of the respective signals was calculated to be 6.50 at 23 °C.