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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:
2017-07-05 to 2017-07-08
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
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:
1.67
Temp.:
20 °C
pH:
7.534
Details on results:
The HPLC void time (t0) was determined by Thiourea, which had a retention time of 1.493 min. The slope, Y-intercept and correlation coefficient for the first and second calibration of the reference were calculated. The correlation coefficient r for both calibrations was 0.9896.
Two individual log Pow of the test item values 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 (details see Table below) a mean log Pow value of 1.67 was derived.

Calibration Data of the Reference Items

Reference Item

Log Pow

1st Run

2nd Run

3rdRun

Average

Retention time [min]

Log k

Retention time [min]

Log k

Retention time [min]

Log k

Log k

4-Acetylpyridine

0.5

1.980

-0.4795

1.987

-0.4803

1.980

-0.4795

-0.4798

Benzonitrile

1.6

3.307

0.0878

3.313

0.0860

3.313

0.0892

0.0877

Anisole

2.1

6.380

0.5173

6.387

0.5156

6.387

0.5179

0.5169

Toluene

2.7

12.267

0.8603

12.287

0.8591

12.300

0.8616

0.8604

Bromobenzene

3.0

14.860

0.9539

14.887

0.9529

14.907

0.9554

0.9541

1,2,4-Trichlorobenzene

4.2

51.967

1.5308

52.120

1.5303

52.233

1.5331

1.5314

k : Capacity factor reference item

log POW : Partition Coefficient (n-octanol / water)

Retention Times, Capacity Factors and Partition Coefficients of the test item

Test item

Retention time [min]

Log k

Log Pow

Mean

Overall Mean

Solution 1

1st run

3.853

0.1989

1.666

1.67

1.67±0.00

2nd run

3.860

0.2001

1.668

Solution 2

1st run

3.860

0.2001

1.668

1.67

2nd run

3.853

0.2017

1.671

Conclusions:
The log Pow value of the test item was found to be 1.67 at 20 °C.
Executive summary:

The partition coefficient log Pow of the test item was determined using the HPLC method according to OECD 117 (2004). The log Pow value of the test item was found to be 1.67 at 20 °C.

Description of key information

The log Pow value was determined to be 1.67 at 20 °C according to OECD 117.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.67
at the temperature of:
20 °C

Additional information

The partition coefficient log Pow of the test item was determined using the HPLC method according to OECD 117 (2004). The log Pow value of the test item was found to be 1.67 at 20 °C.