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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:
2015-02-18 to 2015-02-18
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)
Deviations:
yes
Remarks:
Due to technical reasons, standards were injected separately instead of simultaneously.
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
yes
Remarks:
Due to technical reasons, standards were injected separately instead of simultaneously.
GLP compliance:
yes (incl. certificate)
Remarks:
issued 2013-11-05
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:
1.31
Temp.:
22.1 °C
pH:
7

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

Test Item

tR[min]

k

log k

log Pow

1stCalibration

2ndCalibration

2.362

3.80

0.580

1.31 ± 0.05

1.17 to 1.44 (95 % Cl)

1.31 ± 0.05

1.17 to 1.44 (95 % Cl)

2.362

3.80

0.580

Mean

2.362

3.80

0.580

1.31

tR       : Retention time

k         : Capacity factor test item

Pow    : Partition Coefficient (n-octanol / water)

CI       : Confidence Interval

 

The mean temperature of 22.1 °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

0.492

2

0.492

3

0.492

MEAN

0.492

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

 

1st calibration

2ndcalibration

Slope

2.522

2.522

Y-intercept

-0.1545

-0.1545

0.9863

0.9863

 

Table 2: Calibration Data of the Reference Items

Reference item

log Pow

1stCalibration

2ndCalibration

tR1[min]

k

log k

tR2[min]

k

log k

2-Butanone

0.3

1.325

1.69

0.228

1.324

1.69

0.228

Aniline

0.9

1.723

2.50

0.398

1.723

2.50

0.398

Acetanilide1)

1.0

1.379

1.80

0.255

1.378

1.80

0.255

Benzonitrile

1.6

2.798

4.69

0.671

2.798

4.69

0.671

Nitrobenzene

1.9

3.686

6.49

0.812

3.685

6.49

0.812

Methyl benzoate

2.1

3.936

7.00

0.845

3.936

7.00

0.845

Toluene

2.7

7.900

15.1

1.18

7.900

15.1

1.18

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 % confidence interval) and not taken into account.

Conclusions:
A log Pow of 1.31 was determined for the test item.
Executive summary:

The test item has a partition coefficient of 1.31 at 22.1°C as determined by HPLC method according to EU Method A.8, and OECD Test Guideline 117 (2004).

Description of key information

log Pow = 1.31

Key value for chemical safety assessment

Log Kow (Log Pow):
1.31
at the temperature of:
22.1 °C

Additional information

The test item has a partition coefficient of 1.31 at 22.1 °C as determined by HPLC under GLP in accordance with EC No. 440/2008 Method A.8 and OECD Test Guideline 117 (2004).