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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:
18 May 2016 to 21 July 2016
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:
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.
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
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.
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Test item: 207366/A
Identification: Lowinox® 22IB46
Appearance: White to cream coloured powder
Batch: WB44L0016
Purity/Composition: 99.7%
Test item storage: At room temperature
Stable under storage conditions until: 18 November 2018 (retest date)
Purity/composition correction factor: No correction factor required
Test item handling: No specific handling conditions required
Analytical method:
liquid chromatography
Type:
Pow
Partition coefficient:
390 000
Temp.:
35 °C
pH:
7
Type:
log Pow
Partition coefficient:
5.6
Temp.:
35 °C
pH:
7
Details on results:
Calculation method
Calculation of the Pow
The Pow of the test item was calculated to be 6.0 x 106 (log Pow 6.8) using the Rekker calculation method.

HPLC Method
In the chromatogram of the test solution, one test item peak was observed.
The equation of the regression line was: log k’ = 0.306 x log Pow – 0.636 (r = 0.997, n = 12).
Conclusions:
Pow 3.9 x 10e5
Log Pow 5.6
Executive summary:

The purpose of the study was to determine the physico-chemical properties for Lowinox® 22IB46.

 

The HPLC method was applied for the determination of the partition coefficient (Pow) of Lowinox® 22IB46 in accordance with the following guidelines:

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.

 

The Powand log Powvalue of the test item at neutral pH was

Pow3.9 x 105

Log Pow5.6

Description of key information

Key value determined in a GLP accredited laboratory study using the HPLC method in accordance with OECD Guideline 117 and US EPA Procedure OPPTS 830.7570.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.6
at the temperature of:
35 °C

Additional information

Calculation of the pKa

The following pKavalues in the logarithm range of 1 – 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perring calculation method:

Acidic

Basic

PHENOL

PHENOL

pKa10.5

pKa11.5

Not available

 

Pow of the test item

Substance

tr,1

[min]

tr,2

[min]

Mean tr

(n=2)

Log Pow

Pow

Formamide (t0)

 

1,4-Dichlorobenzene

Biphenyl

1,2,4-Trichlorobenzene

Dibenzyl

Triphenylamine

4,4’-DDT

 

Test item

0.557

 

1.968

2.677

3.094

4.536

8.486

12.452

 

7.220

0.562

 

1.948

2.644

3.056

4.467

8.343

12.212

 

7.209

0.560

 

 

 

 

 

 

 

 

7.215

 

 

3.4

4.0

4.2

4.8

5.7

6.5

 

5.6

 

 

 

 

 

 

 

 

 

3.9 x 105

 

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