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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:
2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
-2.25
Temp.:
22.5 °C
pH:
7
Key result
Type:
log Pow
Partition coefficient:
0.27
Temp.:
22.5 °C
pH:
9
Conclusions:
For pH 4, no test item could be determined for the octanol phase and thus no partition coefficient could be calculated. Taking the LOQ level (850 µg/L) into account, it can be concluded, that the partition coefficient is below a value of -3.9.

For pH 7, the values for the different n-octanol : buffer ratio were inhomogeneous and thus not fulfilling the validity criterion. The pH value of the aqueous phases did differ as well, with higher pH values for the runs with the most test item in the respective system. The partition coefficient correlates strongly with the pH value of this aqueous phase showing a higher partition coefficient at higher pH values, verifying a strong dependency of the partition coefficient from the pH.
pH 7 : log Pow - 2.25

For pH 9, the six determined log POWvalues did not differ for more than 0.13, fulfilling the validity criterion (log POWshould not differ for more than 0.3).
pH 9 : log Pow 0.27
Executive summary:

For pH 4, no test item could be determined for the octanol phase and thus no partition coefficient could be calculated. Taking the LOQ level (850 µg/L) into account, it can be concluded, that the partition coefficient is below a value of -3.9.

For pH 7, the values for the different n-octanol : buffer ratio were inhomogeneous and thus not fulfilling the validity criterion. The pH value of the aqueous phases did differ as well, with higher pH values for the runs with the most test item in the respective system. The partition coefficient correlates strongly with the pH value of this aqueous phase showing a higher partition coefficient at higher pH values, verifying a strong dependency of the partition coefficient from the pH.

pH 7 : log Pow - 2.25

For pH 9, the six determined log POWvalues did not differ for more than 0.13, fulfilling the validity criterion (log POWshould not differ for more than 0.3).

pH 9 : log Pow 0.27

Description of key information

For pH 4, no test item could be determined for the octanol phase and thus no partition coefficient could be calculated. Taking the LOQ level (850 µg/L) into account, it can be concluded, that the partition coefficient is below a value of -3.9.

For pH 7, the values for the different n-octanol : buffer ratio were inhomogeneous and thus not fulfilling the validity criterion. The pH value of the aqueous phases did differ as well, with higher pH values for the runs with the most test item in the respective system. The partition coefficient correlates strongly with the pH value of this aqueous phase showing a higher partition coefficient at higher pH values, verifying a strong dependency of the partition coefficient from the pH.

pH 7 : log Pow - 2.25

For pH 9, the six determined log POWvalues did not differ for more than 0.13, fulfilling the validity criterion (log POWshould not differ for more than 0.3).

pH 9 : log Pow 0.27

Key value for chemical safety assessment

Log Kow (Log Pow):
-2.25
at the temperature of:
22.5 °C

Additional information