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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Experimental starting date: 04 October 2017. Experimental completion date: 07 November 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification: 2,2'-[propane-1,3-diylbis(oxy)]bis(3",5,5"-tri-tert-butyl-5'-methyl-1,1':3',1"-terphenyl-2’-ol)
Appearance/physical state: white powder
Batch: 1502501005
Purity: 98.1%
Expiry date: 01 February 2025
Storage conditions: room temperature, in the dark
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
30 °C
pH:
ca. 7
Details on results:
Preliminary Estimate
The log10 Pow was calculated to be 22.9

Discussion
No additional manipulation of the mobile phase pH was necessary to ensure that the test item was tested in its unionized form. As the dissociation constants of the alcohol functional groups were estimated to be ≥9.4 (Advanced Chemistry Development, Inc., Toronto, Canada, ACD pKa, algorithm version v12.1.0.50374), the test item would be unionized at an approximately neutral pH.

Definitive Test

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:

Dead time

Retention Time (mins)

Mean retention time (mins)

Injection 1

Injection 2

Thiourea

0.725

0.718

0.722

Standard

Retention time (mins)

Capacity factor (k')

Log10k'

Log10Pow

Injection 1

Injection 2

Mean

Benzene

1.053

1.026

1.040

0.441

-0.356

2.1

Toluene

1.032

1.303

1.312

0.818

-8.74 x 10-2

2.7

Naphthalene

1.524

1.528

1.526

1.115

4.73 x 10-2

3.6

Phenanthrene

2.538

2.496

2.517

2.489

0.396

4.5

Triphenylamine

5.565

5.512

5.539

6.676

0.825

5.7

DDT

7.591

7.487

7.539

9.449

0.975

6.5

Partition coefficient of sample

The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:

Injection

Retention time (mins)

Capacity factor (k')

Log10k'

Log10Pow

1

17.103

>22.70

>1.36

>6.50

2

17.140

>22.76

>1.36

>6.50

Overall log10 Pow: >6.50

Partition coefficient: >3.16 x 10^6

Conclusions:
The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow >6.50.
Executive summary:

Partition Coefficient (n-octanol/water). Greater than 3.16 x 10^6, log10 Pow >6.50, determined using an HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

Description of key information

The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow >6.50.

Key value for chemical safety assessment

Additional information