4-(2-butenylidene)-3,5,5-trimethylcyclohex-2-en-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:

27 to 28 October 2016

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)

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Remarks:

Staatliches Gewerbeaufsichtsamt Hildesheim, Germany

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

3.11

Temp.:

22.7 °C

Remarks on result:

other: pH not measured, not relevant for the substance.

Remarks:

weighted mean of four test item signals.

Key result

Type:

log Pow

Partition coefficient:

>= 3.04 - <= 3.16

Temp.:

22.7 °C

Remarks on result:

other: pH not measured, not relevant for the substance.

Remarks:

range based on four test item signals.

Determination of the Void Time

The HPLC void time (t₀) was determined by threefold injection of a solution of 5 mg/L NaNO₃. The results are provided in the following table.

 

Serial no.	t0[min]
1	0.743
2	0.724
3	0.721
Mean	0.729

 

 

Calibration

In the following table, the retention time data of the reference items used for calibration are given.

 

Reference item	log POW	1st Calibration			2nd Calibration
		tR1 [min]	k	log k	tR2 [min]	k	log k
4-Acetylpyridine	0.5	1.303	0.787	-0.104	1.304	0.788	-0.104
Acetanilide	1.0	1.570	1.15	0.0617	1.572	1.16	0.0627
Benzonitrile	1.6	2.282	2.13	0.328	2.287	2.14	0.330
Nitrobenzene	1.9	3.561	3.88	0.589	3.570	3.89	0.590
Toluene	2.7	8.925	11.2	1.05	8.986	11.3	1.05
Ethylbenzene	3.2	15.169	19.8	1.30	15.275	19.9	1.30
Isopropylbenzene	3.7	24.272	32.3	1.51	24.421	32.5	1.51

 

The calculated slope, Y-intercept and correlation coefficient for the first and second calibration of the reference items are shown in the following table. The correlation coefficient r for both calibrations was > 0.9.

 

	1st Calibration	2nd Calibration
slope	1.864	1.865
Y-intercept	0.8249	0.8230
r^2	0.9926	0.9927
r	0.9963	0.9964

r Correlation Coefficient

r² Coefficient of determination

 

 

Results of Test Item Analysis

The substance is UVCB, with four components accounting for 51.3 % of the composition (sum of four major peaks). For each of the four test item signals, two individual log P_OW values were derived under consideration of the first and second calibration and a mean value was calculated from these individual log P_OW values. Finally, a weighted average mean based on the peak area percentage of the respective signals was calculated. The results are summarized in the following tables.

Retention Times, Capacity Factors and Partition Coefficients of Signal 1

SIGNAL 1	tR [min]	k	log k	log POW
				1st Calibration	2nd Calibration
	11.942	15.4	1.19	3.04 ± 0.06 2.90 to 3.19 (95% Cl)	3.04 ± 0.06 2.90 to 3.18 (95 % Cl)
	11.945	15.4	1.19
Mean	11.944	15.4	1.19	3.04

 

Retention Times, Capacity Factors and Partition Coefficients of Signal 2

SIGNAL 2	tR  [min]	k	log k	log POW
				1st Calibration	2nd Calibration
	12.284	12.284	12.284	3.06 ± 0.06 2.92 to 3.21 (95 % Cl)	3.06 ± 0.06 2.92 to 3.20 (95 % Cl)
	12.286	12.286	12.286
Mean	12.285	12.285	12.285	3.06

 

Retention Times, Capacity Factors and Partition Coefficients of Signal 3

SIGNAL 3	tR  [min]	k	log k	log POW
				1st Calibration	2nd Calibration
	13.414	13.414	13.414	3.14 ± 0.06 2.99 to 3.29 (95 % Cl)	3.14 ± 0.06 2.99 to 3.28 (95 % Cl)
	13.412	13.412	13.412
Mean	13.413	13.413	13.413	3.14

 

Retention Times, Capacity Factors and Partition Coefficients of Signal 4

SIGNAL 4	tR  [min]	k	log k	log POW
				1st Calibration	2nd Calibration
	13.778	13.778	13.778	3.16 ± 0.06 3.00 to 3.31 (95 % Cl)	3.16 ± 0.06 3.01 to 3.30 (95 % Cl)
	13.780	13.780	13.780
Mean	13.779	13.779	13.779	3.16

Conclusion

For each of the four test item signals, two individual log P_OW values were derived under consideration of the first and second calibration and a mean value was calculated from these individual log P_OW values. Finally, a weighted average mean based on the peak area of the respective signals was calculated (results reported in the following table). The mean column temperature was determined to be 22.7 °C during the course of the study.

	log POW			Area [%]
	1st Calibration	2nd Calibration	Mean
Signal 1	3.04 ± 0.06 2.90 to 3.19 (95 % Cl)	3.04 ± 0.06 2.90 to 3.18 (95% Cl)	3.04	19.7
Signal 2	3.06 ± 0.06 2.92 to 3.21 (95 % Cl)	3.06 ± 0.06 2.92 to 3.20 (95 % Cl)	3.06	24.9
Signal 3	3.14 ± 0.06 2.99 to 3.29 (95 % Cl)	3.14 ± 0.06 2.99 to 3.28 (95 % Cl)	3.14	10.9
Signal 4	3.16 ± 0.06 3.00 to 3.31 (95 % Cl)	3.16 ± 0.06 3.01 to 3.30 (95 % Cl)	3.16	44.4
		Weighted Mean	3.11

Conclusions:

A log Kow of 3.11 at 22.7 °C was determined for the test substance according to OECD 117.

Description of key information

Log Kow: 3.11 at 22.7 °C (EU Method A.8, HPLC Method)

Key value for chemical safety assessment

Log Kow (Log Pow):

3.11

at the temperature of:

22.7 °C

Additional information

The substance is UVCB, with four main components with Log P_OW of 3.04, 3.06, 3.14 and 3.16. A weighted mean Log P_OW, based on the peak area percentage of the respective signals, was calculated for substance as a whole.