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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:
2010
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)
Deviations:
no
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
ca. 4.55
Remarks on result:
other: Log Pow value of DPPA is 2.43 (33% of total base peak area) and log Pow of DPHA is 3.44 (42% of total base peak area). Therefore, 75% w/w of the tested substance has a log Kow ≤3.44. For the minor components, log Pow values are between 0.25 and 4.55.
Details on results:
Log Pow was also calculated using the chemical structure or the CAS number (computer software: ECOSAR, EPA Kow win). The calculated log Pow values for both main components of DPHA are on the same order of magnitude to the experimental ones.

Experimental values:

DPHA

Retention time (min)

Log Pow

Area (%)

Component 1

1.7

0.25

2.2

Component 2

2.23

1.36

11.0

DPPA

3.65

2.43

32.8

DPHA

7.44

3.44

42.4

Component 5

20.43

4.55

11.6

Calculated value:

DPHA

Experimental log Pow 
HPLC-UV

Calculated log Pow 
 (KOWWIN) with chemical structure and number

DPHA

DPPA

3.44 (42%)

2.43 (33%)         

3.15

1.79

Conclusions:
DPHA is a UVCB. The log Kow value of the constituent DPPA is 2.43 (33% of total base peak area) and the log Kow of the constituent DPHA is 3.44 (42% of total base peak area). Therefore, 75% w/w of the tested substance has a log Kow ≤3.44. For the minor components, log Kow values are between 0.25 and 4.55.
Executive summary:

A study was conducted to determine the partition coefficient of test substance, DPHA according to the OECD Guideline 117 using High Performance Liquid Chromatography (HPLC) with UV detection method. The test substance is a UVCB. The log Kow value of DPPA is 2.43 (33% of total base peak area) and the log Kow of DPHA is 3.44 (42% of total base peak area). Therefore, 75% w/w of the tested substance has a log Kow  3.44. For the minor components, log Kow values are between 0.25 and 4.55. Log Kow value was also estimated by calculation methods (Rekker) which are based on theoretical fragmentation of the molecule into suitable substructures for which log Kow increments are known. The calculated log Kow values for both main components of the test substance are on the same order of magnitude to the experimental ones (Herssens, 2010).

Description of key information

The partition coefficient of the test substance was determined according to OECD Guideline 117 using the High Performance Liquid Chromatography (HPLC) method (Herssens, 2010).

Key value for chemical safety assessment

Log Kow (Log Pow):
4.55
at the temperature of:
20 °C

Additional information

The log Kow value of the constituent DPPA is 2.43 (33% of total base peak area) and the log Kow of the constituent DPHA is 3.44 (42% of total base peak area). Therefore, 75% w/w of the tested substance has a log Kow ≤3.44. For the minor components, log Kow values are between 0.25 and 4.55.