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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:
July, 2007
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Remarks:
reverse-phase with UV diode-array detector
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Remarks on result:
other: The test substance was a mixture of components. Values of log Kow obtained by HPLC were not representative of the test substance due to its hydrolysis.

Calculated value:

Calculation methods (REKKER) are based on theoretical fragmentation of the molecule into suitable substructures for which log Kow increments are known. Thus the Log Kow values are obtained by summing fragment values as well as correction terms for intramolecular interactions. Calculation method used the chemical structure (computer software: EPISUITE KOWWIN).

Limitation: calculation method is only applicable for pure substances.

Table representing experimental and calculated values:

Components

Mass fraction (mi)

Molecular weight

(Mi, g/mol)

mi/Mi

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

Estimation log Kow

(KOWWIN v2.00)

Kow of mole fraction

(log Kow x Xi)

TPG

0.0010

192.26

0.0000052013

0.0022043

-0.4956

-0.00109243

TPGMA

0.0010

246.31

0.0000040599

0.0017206

0.4581

0.00078819

TPGDA

0.0070

300.35

0.0000233061

0.0098769

1.8182

0.01795824

TPGMA-DEA

0.0930

319.45

0.0002911254

0.1233763

0.7828

0.09657898

TPGDA-DEA

0.1340

373.49

0.0003587780

0.1520469

2.1429

0.32582129

TPGDA-(DEA)2

0.7000

446.63

0.0015672928

0.6642046

2.4676

1.63899127

TPGDA-AA-(DEA)2

0.0570

518.7

0.0001098901

0.0465704

2.4993

0.11639350

DEA-AA

 

 -2.44

Conclusions:
Under the test conditions, the log Kow of the test substance could not be determined using HPLC method due to hydrolysis using HPLC method. However, estimated values for components ranged from -0.5 (TPG) to 2.5 (TPGDA-AA-(DEA)2) (EPISUITE KOWWIN). The log Kow of the degradation products TPG and DEA-AA are -0.50 and -2.44, respectively.
Executive summary:

The log Kow of the test substance was determined according to OECD Guideline 117.

Under the test conditions, the log Kow of the test substance could not be determined using HPLC method due to hydrolysis. However, estimated values for components ranged from -2.44 (DEA-AA) to 2.5 (TPGDA-AA-(DEA)2) (EPISUITE KOWWIN). The log Kow of the degradation products TPG and DEA-AA are -0.5 and -2.44, respectively.

Description of key information

Log Kow could not be determined due to hydrolysis of the substance using the HPLC method (OECD Guideline 117). However, estimated values for components ranged from -0.5 (TPG) to 2.5 (TPGDA-AA-(DEA)2) (EPISUITE KOWWIN). The log Kow of the degradation products TPG and DEA-AA are -0.5 and -2.44, respectively (Parent, 2007).

Key value for chemical safety assessment

Log Kow (Log Pow):
2.5

Additional information