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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:
11-Nov-2014 to 15-Nov-2014
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. certificate)
Remarks:
Staatliches Gewerbeaufsichtsamt Hildeshelm
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
>= 2.43 - <= 2.9
Temp.:
22.8 °C
Remarks on result:
other: HPLC method; range of two isomers

Results of Test Item Analysis

Retention time data and calculated log k values for the two isomer signals of the test item. 

Two individual log Pow values for each isomer were derived under consideration of the first and second calibration. Finally, a mean value was calculated from the individual log Pow values for each isomer.

Retention Times, Capacity Factors and Partition Coefficients of the test item, Isomer 1

Test item:

Isomer 1

tR (min)

k

Log k

Log Pow

5.368

8.886

0.949

1st calibration

2nd calibration

5.368

8.886

0.949

2.43 + 0.07

2.25 to 2.61 (95% CI)

2.43 + 0.07

2.25 to 2.61 (95% CI)

Mean

5.368

8.886

0.949

2.43

 

Retention Times, Capacity Factors and Partition Coefficients of the test item, Isomer 2

Test item:

Isomer 2

tR(min)

k

Log k

Log Pow

8.372

14.418

1.159

1st calibration

2nd calibration

8.372

14.418

1.159

2.90 + 0.09

2.68 to 3.12 (95% CI)

2.90 + 0.09

2.68 to 3.12 (95% CI)

Mean

8.372

14.418

1.159

2.90

 

tR: Retention time

k: Capacity factor test item

Pow : Partition Coefficient (n-octanol / water)

CI : Confidence Interval

 

Conclusions

Two individual log Pow values for the two isomers of the test item were derived under consideration of the first and second calibration. A mean value was calculated from these individual log Pow values. Based on these data, log Pow values of 2.43 and 2.90 were determined for isomer 1 and isomer 2 respectively.

Summarized results of the partition coefficients of the test item

 

Log Pow

 

1stcalibration

2ndcalibration

Mean

Isomer 1

2.43 + 0.07

2.25 to 2.61 (95% CI)

2.43 + 0.07

2.25 to 2.61 (95% CI)

2.43

Isomer 2

2.90 + 0.09

2.68 to 3.12 (95% CI)

2.90 + 0.09

2.68 to 3.12 (95% CI)

2.90

 

 

Conclusions:
A log Pow range of 2.43 to 2.9 (at 22.8 °C) was determined for the two isomers of the test substance according to OECD 117 (2004).

Description of key information

Log Pow: 2.43 and 2.9 (at 22.8 °C) for the two isomers of the substance (EU Method A.8, HPLC method).

Key value for chemical safety assessment

Additional information

A log Pow range of 2.43 to 2.9 (at 22.8 °C) was determined for the two isomers of the test substance using HPLC method according to OECD 117 (2004).