Registration Dossier

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 guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
adopted in 2004
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

Constituent 1
Chemical structure
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 tR, the log k values of the reference items were plotted as a function of their log POWvalues. 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

 

1strun

2ndrun

Mean value

t0[min]

1.591

1.591

1.591

 

Table 3 – Reference items retention times (1stmeasurement)

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 POWof:

log POW = 3.569 * log k + 3.199

Correlation coefficient r = 0.9927

Table 4 - Reference items retention times (2ndmeasurement)

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 POW of:

log POW = 3.568 * log k + 3.199

Correlation coefficient r = 0.9927

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

The log POW 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

1stmeasurement

3.143

0.975

-0.011

3.16

1446

2ndmeasurement

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 POW= 3.16 ± < 0.01

 

Applicant's summary and conclusion