3,5-di-tert-butyl-4-hydroxybenzyl alcohol

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

18 Jul 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

GLP guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2016

Report date:

2016

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

adopted in 2004

Test guideline 2

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Remarks:

Hess. Ministerium für Umwelt, Energie, Landwirtschaft und Verbraucherschutz, Wiesbaden, Germany

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

3,5-di-tert-butyl-4-hydroxybenzyl alcohol

EC Number:

201-815-6

EC Name:

3,5-di-tert-butyl-4-hydroxybenzyl alcohol

Cas Number:

88-26-6

Molecular formula:

C15H24O2

IUPAC Name:

2,6-Di-tert-butyl-4-(hydroxymethyl)phenol

Specific details on test material used for the study:

Storage conditions: Ambient temperature (< 40 °C), keep container tightly closed, protected from sunlight

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

3.16

Temp.:

20 °C

Remarks on result:

other: pH value was not reported

Any other information on results incl. tables

Results
After measurement of retention times t_R, the log k values of the reference items were plotted as a function of their log P_OWvalues. The partition coefficient of the test item was obtained by interpolating the calculated capacity factor on the calibration graph of the reference items.

Table 2 – Retention time of dead time marker

	1^strun	2^ndrun	Mean value
t0[min]	1.591	1.591	1.591

 

Table 3 – Reference items retention times (1^stmeasurement)

Reference item	tR	k	log k	log POW*
Acetanilide	1.989	0.250	-0.602	1.0
4 -Methyl benzyl alcohol	2.155	0.354	-0.450	1.6
Cinnamyl alcohol	2.184	0.373	-0.429	1.9
Allyl phenyl ether	3.280	1.062	0.026	2.9
Diphenyl ether	4.356	1.738	0.240	4.2
Fluoranthene	7.537	3.737	0.573	5.1
Triphenyl amine	8.615	4.415	0.645	5.7

 

Linear regression leads to an equation for log P_OWof:

log P_OW = 3.569 * log k + 3.199

Correlation coefficient r = 0.9927

Table 4 - Reference items retention times (2^ndmeasurement)

Reference item	tR	k	log k	log POW*
Acetanilide	1.989	0.250	-0.602	1.0
4 -Methyl benzyl alcohol	2.155	0.354	-0.450	1.6
Cinnamyl alcohol	2.183	0.372	-0.429	1.9
Allyl phenyl ether	3.280	1.062	0.026	2.9
Diphenyl ether	4.356	1.738	0.240	4.2
Fluoranthene	7.534	3.735	0.572	5.1
Triphenyl amine	8.612	4.413	0.645	5.7

 

Linear regression leads to an equation for log P_OW of:

log P_OW = 3.568 * log k + 3.199

Correlation coefficient r = 0.9927

*Literature values of log P_OW from OECD 117 (2004)

The log P_OW of test item can be calculated for both measurement series executed, using the determined regression coefficients.

Table 3 – Test item retention times

Test item	tR	k	log k	log POW	POW
1^stmeasurement	3.143	0.975	-0.011	3.16	1446
2^ndmeasurement	3.144	0.976	-0.010	3.16	1451
			Mean value	3.16	1449
			Standard deviation	< 0.01	4

The test item has a partition coefficient: log P_OW= 3.16 ± < 0.01