Reaction mass of 1,2,3,4,4a,5,6,7-octahydro-2,5,5-trimethyl-2-naphthol and 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)butan-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:

08 June 2017

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

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Remarks:

Staatliches Gewerbeaufsichtsamt Hildesheim, Hildesheim, Germany

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

3.96

Temp.:

21.9 °C

Remarks on result:

other: see "Remarks"

Remarks:

No pH value was measured for this mobile phase, because it is neutral. Furthermore the test item does not have functional groups with influence on the pH value of the mobile phase.

Calibration

The retention time data of the reference items used for calibration are given in the following table.

Reference item	log POW	1st Calibration			2nd Calibration
		tR1 [min]	k	log k	tR2 [min]	k	log k
Anisole	2.1	2.497	3.73	0.572	2.491	3.72	0.570
Allyl phenyl ether	2.9	3.699	6.01	0.779	3.691	5.99	0.777
Ethylbenzene	3.2	5.179	8.81	0.945	5.178	8.81	0.945
Isopropylbenzene	3.7	6.863	12.0	1.08	6.875	12.0	1.08
n-Butylbenzene	4.6	11.697	21.2	1.33	11.683	21.1	1.32
Fluoranthene	5.1	14.136	25.8	1.41	14.140	25.8	1.41
Triphenylamine	5.7	20.669	38.1	1.58	20.654	38.1	1.58

t_R1: Retention time of 1st Injection

t_R2: Retention time of 2nd Injection

k: Capacity factor reference item

log P_OW: Decadic logarithm of the Partition Coefficient (n-octanol / water)

 

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	3.540	3.543
Y-intercept	0.008433	0.01183
r^2	0.9903	0.9907
r	0.9951	0.9953

r: Correlation Coefficient

r²: Coefficient of determination

 

 

Results of Test Item Analysis

For each test item signal, 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. The results are summarized in the following table.

	tR [min]	k	log k	log POW
				1st Calibration		2nd Calibration
Signal 1	5.481	9.38	0.972	3.45 ± 0.06 3.30 to 3.59 (95% Cl)		3.46 ± 0.05 3.32 to 3.60 (95% Cl)
	5.481	9.38	0.972
Mean	5.481	9.38	0.972	3.45
Signal 2	6.198	10.7	1.03	3.65 ± 0.05 3.52 to 3.79 (95% Cl)		3.66 ± 0.05 3.53 to 3.80 (95% Cl)
	6.196	10.7	1.03
Mean	6.197	10.7	1.03	3.66
Signal 3	8.624	15.3	1.19	4.22 ± 0.05 4.08 to 4.36 (95% Cl)	4.23 ± 0.05 4.09 to 4.37 (95% Cl)
	8.630	15.3	1.19
Mean	8.627	15.3	1.19	4.22
Signal 4	9.119	16.3	1.21	4.29 ± 0.06 4.15 to 4.43 (95% Cl)		4.30 ± 0.05 4.16 to 4.44 (95% Cl)
	9.129	16.3	1.21
Mean	9.124	16.3	1.21	4.30

 

t_r: Retention time

k: Capacity factor test item

P_OW: Partition Coefficient (n-octanol / water)

CI: Confidence Interval

 

Conclusion

For each test item signal, 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 values. Finally, a weighted average mean based on the peak area of the respective signals was calculated. The mean column temperature was determined to be 21.9 °C during the course of the study.

 

	log POW			Area [%]
	1st Calibration	2nd Calibration	Mean
Signal 1	3.45 ± 0.06 3.30 to 3.59 (95% Cl)	3.46 ± 0.05 3.32 to 3.60 (95% Cl)	3.45	3.23
Signal 2	3.65 ± 0.05 3.52 to 3.79 (95% Cl)	3.66 ± 0.05 3.53 to 3.80 (95% Cl)	3.66	44.2
Signal 3	4.22 ± 0.05 4.08 to 4.36 (95% Cl)	4.23 ± 0.05 4.09 to 4.37 (95% Cl)	4.22	39.7
Signal 4	4.29 + 0.06 4.15 to 4.43 (95% Cl)	4.30 ± 0.05 4.16 to 4.44 (95% Cl)	4.30	12.8
Weighted Mean			3.96

 

Conclusions:

A partition coefficient (log Kow) of 3.96 (at 21.9 °C) was determined for the test substance according to OECD 117.

Executive summary:

The partition coefficient  (log Kow) of test item was determined according to OECD 117 (2004) and GLP by HPLC-method. A partition coefficient  (log Kow) of test item was determined in a range of 3.23 -4.30 and a weighted average of 3.96 was obtained on the basis of the ratio of isomers.

Description of key information

Log P_OW: 3.96 at 21.9 °C (OECD 117, HPLC Method)

Key value for chemical safety assessment

Log Kow (Log Pow):

3.96

at the temperature of:

21.9 °C

Additional information

No pH value was measured for this mobile phase, because it is neutral. Furthermore the test item does not have functional groups with influence on the pH value of the mobile phase.

Four test item signals were identified. The partition coefficient has been calculated by a weighted average mean based on the peak area of the respective signals.

Signal 1: Log P_OW = 3.45; peak area = 3.23

Signal 2: Log P_OW = 3.66; peak area = 44.2

Signal 3: Log P_OW = 4.22; peak area = 39.7

Signal 4: Log P_OW = 4.30; peak area = 12.8