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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:
2017-10-16 to 2017-12-18
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Qualifier:
according to
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Qualifier:
according to
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Temp.:
20 °C
pH:
4
Remarks on result:
other: log Pow -2.07 (based on LOD value used for calculation)
Key result
Type:
log Pow
Partition coefficient:
-1.24
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
-1.15
Temp.:
20 °C
pH:
9
Details on results:
The partition coefficient was determined using the shake flask method at 20 °C. The coefficient was calculated based on the results of the analytical determination. The test item content was determined using HPLC. The log Pow was calculated for each run.
For pH 4 the determined content in the n-octanol phase was below the limit of detection, therefore the calculation of the partition coefficient was done using the LOD value.
The difference between the three different test variants at each pH value was less than the given ± 0.3 log units. Therefore, the study can be considered to be valid.
According to this study the logarithmic partition coefficient (n-octanol/water) of the test item was determined to be at pH 4 log Pow -2.07 (based on LOD value used for calculation), at pH 7 log Pow -1.24 and at pH 9 log Pow -1.15.
Conclusions:
In conclusion, the logarithmic partition coefficient (n-octanol/water) of diphosphoric acid, compound with 1,3,5-triazine-2,4,6-triamine (1:2) was determined to be at pH 4 log Pow -2.07 (based on LOD value used for calculation), at pH 7 log Pow -1.24 and at pH 9 log Pow -1.15.

Description of key information

The logarithmic partition coefficient (n-octanol/water) of diphosphoric acid, compound with 1,3,5-triazine-2,4,6-triamine (1:2) was determined to be at pH 4 log Pow -2.07 (based on LOD value used for calculation), at pH 7 log Pow -1.24 and at pH 9 log Pow -1.15.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.24
at the temperature of:
20 °C

Additional information

In the GLP study, the partition coefficient of diphosphoric acid, compound with 1,3,5-triamine (1:2) was determined using the shake flask method at 20 °C according to OECD guideline 107. The coefficient was calculated based on the results of the analytical determination. The test item content was determined using HPLC. The log Powwas calculated for each run.

For pH 4 the determined content in the n-octanol phase was below the limit of detection, therefore the calculation of the partition coefficient was done using the LOD value.

The difference between the three different test variants at each pH value was less than the given ± 0.3 log units.Therefore, the study can be considered to be valid.

According to this study the logarithmic partition coefficient (n-octanol/water) of the test item was determined to be at pH 4 log Pow-2.07 (based on LOD value used for calculation), at pH 7 log Pow-1.24 and at pH 9 log Pow-1.15.