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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:
From 2019-01-08 to 2019-02-01
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
Study performed to current OECD guidelines with no significant deviations and run in OECD GLP certified lab.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Purity: 99.7%
Batch No.: 80031745a
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.6
pH:
2
Remarks on result:
other: Temperature unkonwn
Key result
Type:
log Pow
Partition coefficient:
0.5
pH:
7
Remarks on result:
other: Temperature unkonwn

Calculation Method

PowCalculation

The Powof the test item was calculated to be1.3´102(log Pow2.1) using the Rekker calculation method.

pKaValues

No pKavalues for basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

The pKavalues in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method, with results as below.
pKa Values of the Test Item

Acidic

RCOOH

pKa3.0

HPLC Method

pH 2

UPLC-UV chromatograms of the test item solution and corresponding blank are shown. In the chromatogram of the test solution, one major test item peak was observed.

The results of the HPLC method are given. also the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.639´log Pow– 0.399 (r = 0.998, n = 12).


pH 2: Powof the Test Item

Substance

Retention time (min)

log Pow

Pow

tr,1

tr,2

mean

Formamide (t0)

0.611

0.613

0.612

 

 

2-Butanone

0.972

0.964

 

0.3

 

Benzylalcohol

2.052

1.994

 

1.1

 

Nitrobenzene

4.313

4.159

 

1.9

 

Toluene

14.945

14.243

 

2.7

 

Bromobenzene

19.848

18.745

 

3.0

 

1,4-Dichlorobenzene

38.802

36.179

 

3.4

 

Test item – peak

3.260

3.195

3.228

1.6

41

 

pH 7

UPLC-UV chromatograms of the test item solution and corresponding blank are shown. In the chromatogram of the test solution, one major test item peak was observed.

The results of the HPLC method are given, also the calibration curve of the log k’ of the reference substances as function of log Pow. The equation of the regression line was: log k’ = 0.633´log Pow– 0.403 (r = 0.998, n = 12).


pH 7: Powof the Test Item

Substance

Retention time (min)

log Pow

Pow

tr,1

tr,2

mean

Formamide (t0)

0.608

0.606

0.607

 

 

2-Butanone

0.961

0.954

 

0.3

 

Benzylalcohol

1.990

1.945

 

1.1

 

Nitrobenzene

4.119

4.029

 

1.9

 

Toluene

14.069

13.775

 

2.7

 

Bromobenzene

18.442

18.160

 

3.0

 

1,4-Dichlorobenzene

35.506

35.087

 

3.4

 

Test item

1.119

1.119

1.119

0.5

3.3

Conclusions:
The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.
Executive summary:

The HPLC method at pH 2 and pH 7 was applied for the determination of the partition coefficient (Pow) of the test item.

The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.

Description of key information

The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.5
at the temperature of:
20 °C

Additional information

The HPLC method at pH 2 and pH 7 was applied for the determination of the partition coefficient (Pow) of the test item.

The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.