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Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Other quality assurance:

other: Not specified

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

5.6

Temp.:

25 °C

pH:

6.9

Remarks on result:

other: (100 area % of the test item)

Type:

log Pow

Partition coefficient:

>= 4 - <= 6

Temp.:

25 °C

pH:

6.9

Type:

log Pow

Partition coefficient:

5.6

Temp.:

25 °C

pH:

6.9

Remarks on result:

other: The partition coefficient of the main component (Peak 5 - approx. 78 area %)

Conclusions:

The partition coefficient (logPow) was between 4.0 and 6.0 measured at 25 °C. Area % weighted log Pow for all peaks of the substance calculated with the area % of each detected HPLC peak and its corresponding log Pow value was 5.6 (average) (100 area % of the substance) (Neuland, 2016).

Executive summary:

The partition coefficient was determined by the HPLC-method according to OECD TG 117. The substance is described as a mixture of several components (isomers and/or oligomers) according to the data of the sponsor. The chromatogram of the test item showed a mixture of 6 partially resolved peaks. For each of the 6 peaks detectable with the HPLC method individual log Pow values were determined. The partition coefficient of the substance was determined to be between 4.0 and 6.0. The partition coefficient of the main component of the test item was determined to be 5.6. Area % weighted log Pow for all peaks of the test item calculated with the area % of each detected HPLC peak and its corresponding log Pow value log Pow (average) was 5.6 (100 area % of the test item). In order to ensure a stable performance of the HPLC column, the column temperature was set to 40 °C. The reference Pow-values in the OECD guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature has no influence on the result of the determination. Therefore the Pow-value of the test item determined within this study also refers to 25 °C.

Description of key information

The partition coefficient (logPow) was between 4.0 and 6.0 measured at 25 °C. Area % weighted log Pow for all peaks of the substance calculated with the area % of each detected HPLC peak and its corresponding log Pow value was 5.6 (average) (100 area % of the substance) (Neuland, 2016).

Key value for chemical safety assessment

Log Kow (Log Pow):

5.6

at the temperature of:

25 °C

Additional information

The substance is a mixture of components represented by an idealized structure of the main component according to the data of the sponsor. The pka value of the main component (exemplarily of one of the potential isomers) was calculated with the software ACD/Percepta 14.0.0. The calculated pKa value was 12.3 ± 0.2 (deprotonation of the OH function). Therefore the nonionic form exists at pH values < 11.3. For this reason the measurement was performed at approx. pH 7 (aqueous part of the mobile phase), which is relevant for the natural environment.

In order to ensure a stable performance of the HPLC column, the column temperature was set to 40 °C. The reference Pow-values in the OECD guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature has no influence on the result of the determination. Therefore the Pow -value of the test item determined within this study also refers to 25 °C.