1-benzyl-3-carbamoylpyridinium chloride

Partition coefficient

Link to relevant study record(s)

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