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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: According to international guideline(s), GLP-compliant, performed in recognized contract research organization, no restrictions, fully adequate for assessment.
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
< 1
Temp.:
25 °C
Remarks on result:
other: pH not relevant
Details on results:
Six peaks of the test item were detected. The majority of the components (approximately 99% of the total peak area) had retention times less than that of the lowest reference substance, acetanilide (retention time 2.96 min), corresponding to log Pow values of less than 1.0. One component with approximately 1% of the total peak area had a retention time of about 9.5 min. For this component the log Pow value was calculated (for details see Table 1).

Table 1 HPLC determination of log Pow

 

Chemical name

Retention time (min)*

log k'

log Pow

Thiourea

2.47

--

--

Acetanilide

2.96

-0.707

0.68

Acetophenone

3.83

-0.261

1.76

Methyl Benzoate

4.74

-0.037

2.31

Ethyl Benzoate

6.24

0.183

2.85

Benzophenone

7.52

0.31

3.16

Naphthalene

9.7

0.466

3.54

Triphenylamine

53.93

1.318

5.61

Test Material (peak #6)

9.48

0.453

3.50

 

*: Mean of six measurements (three series with two parallel injections each); CV% 0.1-0.2

 

Equation curve: log Pow = (log k'+0.984)/0.410 (Rsq = 0.984)

 

Description of key information

 Log Pow <1.0 at 25°C (column temperature, HPLC method) (OECD 117, EU A8)

Key value for chemical safety assessment

Additional information

Log Kow (Log Pow) <1 at the temparature of 25°C (column temperature)

The test material is a UVCB substance. The retention times of the majority of the components (approx. 99% of the total peak area) were lower than 2.96 minutes (equivalent to log Pow values of lower than 1.0). One of the detected peaks (<1% of the total peak area) had a retention time of about 9.5 minutes (equivalent to a log Pow value of 3.5).