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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Experimental test result performed using standard test guidelines
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
The partition Coefficient n-octanol/water of test chemical Tetrylammonium bromide was determined by Shake Flask method according to OECD Guideline No. 107 for testing of Chemicals.
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (IUPAC Name): Tetrylammonium bromide
- Molecular formula: C8H20NBr
- Molecular weight: 210.157 g/mol
- Smiles notation: [N+](CC)(CC)(CC)CC.[BrH-]
- InChI: 1S/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
-1.6
Temp.:
25 °C
Remarks on result:
other: logKow = -1.606 ± 0.301
Details on results:
The Partition coefficient (Pow) of the test chemical Tetrylammonium bromide was determined to be -1.606 ± 0.301 at 25°C.

Table 1

WATER PHASE

 

Assay

Ratio

(n-octanol/water)

 

V(ml)

Concentration (mg/l) of

test item

 

Mean

concentration

mg/l

 

Dilution

factor

 

R1

R2

Assay-1

1/2

40

1080.595

1053.085

1066.840

100 times

Assay-2

1/1

30

2084.032

2080.482

2082.257

100 times

Assay-3

2/1

20

4331.949

4319.503

4325.726

100 times

Table 2

OCTANOL PHASE

 

Assay

Ratio

(n-octanol/water)

 

V(ml)

Concentration (mg/l) of

test item

 

Mean

concentration

mg/l

 

Dilution

factor

 

R1

R2

Assay-1

1/2

20

52.648

52.294

52.471

10 times

 

Assay-2

1/1

30

52.337

52.143

52.240

10 times

Assay-3

2/1

20

53.031

53.593

53.312

10 times

Table 3

Assay

Ratio(n-octanol/water)

Cn-octanol/Cwater

Pow

Log Pow

Mean of Log Pow

Assay-1

1/2

52.471/1066.840

0.049

-1.308

-1.606 ± 0.301

Assay-2

1/1

52.240/2082.257

0.025

-1.601

Assay-3

2/1

53.312/4325.726

0.012

-1.909

Conclusions:
The partition coefficient of test chemical was determined as per the shake flask method (OECD Guideline-107). The log Pow value was determined to be -1.606 ± 0.301 at 25 oC temperature.
Executive summary:

The Partition coefficient (Pow) of test chemical Tetrylammonium bromide (CAS no. 71 -91 -0) at 25°C was determined according to the OECD Guideline No. 107,”Shake Flask Method”.In this method the different volumes of a stock solution (n-octanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases.The log Pow value was determined to be -1.606 ± 0.301 at 25 oC temperature. By considering this log Pow value it can be concluded that test chemical Tetrylammonium bromide is hydrophilic in nature and it is also supported by high water solubility of test chemical in water.

Description of key information

Based on the available data from study report,the Partition coefficient (Pow) of test chemical Tetrylammonium bromide (CAS no. 71 -91 -0) at 25°C was determined according to the OECD Guideline No. 107,”Shake Flask Method”. In this method the different volumes of a stock solution (n-octanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.606 ± 0.301 at 25 oC temperature. By considering this log Pow value it can be concluded that test chemical Tetrylammonium bromide is hydrophilic in nature and it is also supported by high water solubility of test chemical in water.

Key value for chemical safety assessment

Log Kow (Log Pow):
-1.606
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from study report,the Partition coefficient (Pow) of test chemical Tetrylammonium bromide (CAS no. 71 -91 -0) at 25°C was determined according to the OECD Guideline No. 107,”Shake Flask Method”. In this method the different volumes of a stock solution (n-octanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.606 ± 0.301 at 25 oC temperature.

Another supporting study from handbook, authoritative and modelling databases indicates the partition coefficient (log Pow) value of the test chemical Tetrylammonium bromide was determined to be -2.82.

Thus, on the basis of available information, the logKow value of the chemical Tetrylammonium bromide was determined to be ranges from -2.82 to-1.606, respectively. On the basis of this value, chemical Tetrylammonium bromide can be considered to be hydrophilic nature.