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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:
29 April 2015 to 2 September 2015
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study performed according to EU, OECD and EPA test guidelines to a GLP recognised standard
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
8.1
Temp.:
35 °C
pH:
7
Type:
Pow
Partition coefficient:
120 000 000
Temp.:
35 °C
pH:
7

Calculation Method:

Calculation of the Pow

The Pow of the test substance was calculated to be 8.1x10^6 (log Pow 9.9) using the Rekker calculation method.

 

Calculation of the pKa

The following pKa values in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test substance were calculated using the Perrin calculation method:

Acidic

Phenol

pKa12.2

Phenol

pKa12.8

HPLC Method:

Pow of test substance

Substance

tr,1

[min]

tr,2

[min]

tr,3

[min]

mean tr

(n=2)

log Pow

Pow

Formamide (t0)

0.563

0.560

0.561

0.561

 

 

1,4-Dichlorobenzene

1.919

1.904

 

 

3.4

 

Biphenyl

2.598

2.577

 

 

4.0

 

1,2,4-Trichlorobenzene

3.002

2.979

 

 

4.2

 

Dibenzyl

4.364

4.328

 

 

4.8

 

Triphenylamine

8.087

8.021

 

 

5.7

 

4,4’-DDT

11.643

11.542

 

 

6.5

 

Benzo[ghi]perylene

18.858

18.819

 

 

7.2

 

Test substance#

35.145

35.141

 

35.143

8.1

1.2x10^8

#Log Pow and Pow were calculated by extrapolation of the calibration curve

Conclusions:
The HPLC method was applied for the determination of the partition coefficient (Pow) of (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat]. The Pow and log Pow value of the test substance at neutral pH were: log Pow: 8.1, Pow: 1.2 x10^8
Executive summary:

The aim of the study was to determine the partition coefficent of the substance (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat] using the shake flask method, HPLC method and estimation method in accordance with:

European Community (EC), EC no. 440/2008, Part A: Methods for the Determination of Physico- Chemical Properties, Guideline A.8: “Partition Coefficient”, Official Journal of the European Union no. L142, May 31, 2008.

Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", April 13, 2004.

United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography", August 1996.

In conclusion the Pow and log Pow value of the test substance at neutral pH were Pow: 8.1, log Pow: 1.2 x10^8

Description of key information

The partition coefficent of the substance (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat] using the shake

flask method, HPLC method and estimation method was determined to be Pow: 8.1, log Pow: 1.2 x10^8 (at neutral pH and at the temperature of 35°C

Key value for chemical safety assessment

Log Kow (Log Pow):
8.1
at the temperature of:
35 °C

Additional information

The aim of the study was to determine the partition coefficent of the substance (1,2-Dioxoethylen)bis(iminoethylen)bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionat] using the shake flask method, HPLC method and estimation method in accordance to:

European Community (EC), EC no. 440/2008, Part A: Methods for the Determination of Physico- Chemical Properties, Guideline A.8: “Partition Coefficient”, Official Journal of the European Union no. L142, May 31, 2008.

Organization for Economic Co-operation and Development (OECD), OECD Guidelines for the Testing of Chemicals no. 117: "Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method", April 13, 2004.

United States Environmental Protection Agency (EPA), Product Properties Test Guidelines no. OPPTS 830.7570: "Partition Coefficient (n-octanol/water), Estimation by Liquid Chromatography", August 1996.

In conclusion the Pow and log Pow value of the test substance at neutral pH were: log Pow: 8.1, Pow: 1.2 x10^8 at neutral pH and at the temperature of 35°C