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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:
2015-02-12 to 2015-02-12
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
GLP compliance:
yes (incl. certificate)
Remarks:
issued 05-11-2013
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Test material information:
Composition 1
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.47
Temp.:
23.8 °C
pH:
7
Details on results:
The equation for the calibration graph was obtained by linear regression of the log POW of the reference items against the log k of the reference items.

Table 1: Retention times, Capacity Factors and Partition Coefficients of test item.

Test item

tR[min]

k

log k

log Pow

1stCalibration

2ndCalibration

4.826

8.83

0.946

2.47 ± 0.06

2.30 to 2.64 (95 % Cl)

2.46 ± 0.06

2.30 to 2.63 (95 % Cl)

4.826

8.83

0.946

Mean

4.826

8.83

0.946

2.47

tR       : Retention time

k         : Capacity factor test item

Pow    : Partition Coefficient (n-octanol / water)

CI       : Confidence Interval

 

Two individual log POW values for the test item were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log POW values. Based on these data a log POW of 2.47 for the test item was determined.

The mean temperature of 23.8 °C was inside the ranges of 20 -25°C±1°C during the course of the study.

The HPLC void time (to) was determined by threefold injection of a solution of 5 mg/L NaNO3.

Serial no.

To [min]

1

0.489

2

0.491

3

0.493

MEAN

0.491

Regression Line: The correlation coefficient r for both calibartions was >0.9

 

1st calibration

2ndcalibration

Slope

2.139

2.125

Y-intercept

0.4475

0.4524

0.9861

0.9870

 

Table 2: Calibration Data of the Reference Items

Reference item

log Pow

1stCalibration

2ndCalibration

tR1[min]

k

log k

tR2[min]

k

log k

Acetanilide

1.0

1.416

1.88

0.274

1.419

1.89

0.276

Benzonitrile

1.6

1.992

3.06

0.486

1.993

3.06

0.486

Methyl benzoate

2.1

3.576

6.28

0.798

3.581

6.29

0.799

Atrazine1)

2.6

3.661

6.46

0.810

3.667

6.47

0.811

Toluene

2.7

7.312

13.9

1.14

7.321

13.9

1.14

Phenyl benzoate

3.6

12.387

24.2

1.38

12.414

24.3

1.39

Biphenyl

4.0

24.271

48.4

1.68

24.365

48.6

1.69

tR1         : Retention time 1. Injection

tR2         : Retention time 2. Injection

k            : Capacity factor reference item

log Pow  : Decadic logarithm of the Partition Coefficient (n-octanol / water)

1)           : Results of this reference item were determined to be an outlier outside the 95 % Cl and not taken into account.

 

Conclusions:
A log Pow of 2.47 was determined for the test item.
Executive summary:

The test item has a partition coefficient of 2.47 at 23.8°C as determined by HPLC method according to Regulation EC No. 440/2008 Method A.8, and OECD Test Guideline 117 (2004).

Description of key information

Partition coefficient: Log Pow = 2.47

Key value for chemical safety assessment

Log Kow (Log Pow):
2.47
at the temperature of:
23.8 °C

Additional information

The test item has a partition coefficient of 2.47 at 23.8°C as determined by HPLC method according to Regulation EC No. 440/2008 Method A.8.and OECD Test Guideline 117 (2004).