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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:
16. Aug. - 02. Nov. 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
Adopted: 27. July 1995
Deviations:
yes
Remarks:
stock solution: water satured with n-octanol, due to insolubility in n-octanol
GLP compliance:
no
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
White powder
Water solubility: 490 g/L (see chapter 4.8 of IUCLID)
Analytical method:
high-performance liquid chromatography
photometric method
Type:
Pow
Partition coefficient:
0.013
Temp.:
20 °C
pH:
ca. 6.9
Key result
Type:
log Pow
Partition coefficient:
< -2
Temp.:
20 °C
pH:
ca. 6.9
Details on results:
The test item is completely dissolved in the aqueous phase, whereas the concentration of the test item in the octanol phase is below the lowest calibration level of 1.3 mg/L. The overall mean value of the partition coefficient was determined to 0.013 with a relative standard deviation of 42 %. The resulting overall mean log Pow of the sample is -1 .9 with a relative standard deviation of 10 %. However, the log Pow depends on the phase ratio and the LOD in n-octanol. Consequently, the mean log Pow should be given as < -2 since the test item could not be detected in n-octanol. Moreover, the pH values of the aqueous phases were determined and range between 6.7 and 7.0.
The results are displayied in detail in table 2.

Table 2: Results

 Sample n-Octanol/Water  pH of the aqueous phase [-]  Concentration in water [mg/L]   Concentration in n-octanol  Pow = cn-octanol/ cwater [-] log Pow [-]
 1 25/75  7.02  69.0  <1.31  0.019  -1.72 
 2 25/75  6.90  70.4  <1.31  0.019  -1.72 
 3 50/50  6.86  105  <1.31  0.013  -1.90 
 4  50/50 6.74  103  <1.31  0.013  -1.89 
 5 75/25  6.83  205  <1.31  0.006  <-2 
 6 75/25  6.68  181  <1.31  0.007  <-2 
 mean          0.013  -1.93
 RSD [%]          42.1  10.3
Conclusions:
The mean log Pow was determined as -1.93, hence, the mean Pow of 1-Benzyl-3-carbamoyl-pyridinium, chloride equals 0.013.
Executive summary:

The n-octanol/water partitioning coefficient of 1-Benzyl-3-carbamoyl-pyridinium, chloride was identified in accordance with the OECD Guideline 107 ( "Partition Coefficient (n-octanol/water): Shake Flask Method", Adopted: 27. July 1995). The temperature was 20 ± 1 °C during the experiment and the pH was between 6.68 and 7.02.

The overall mean value of the partition coefficient of 1-Benzyl-3-carbamoyl-pyridinium, chloride was determined to 0.013 with a relative standard deviation of 42 %. The resulting overall mean log Pow of the sample is -1 .9 with a relative standard deviation of 10 %.

As the log Pow depends amongst others on the LOD in n-octanol, the mean log Pow should be given as <-2, also since the test item could not be detected in n-octanol.

Description of key information

The n-octanol/water partitioning coefficient of 1-Benzyl-3-carbamoyl-pyridinium, chloride was determined in accordance with the OECD Guideline 107. The test substance is highly soluble in water (489 g/L), but considered non-soluble in n-octanol. The log Pow was determined as < -2.

Key value for chemical safety assessment

Log Kow (Log Pow):
-2
at the temperature of:
20 °C

Additional information