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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
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Principles of method if other than guideline:
The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
2.09
Temp.:
25 °C
Remarks on result:
other: Other details not known
Details on results:
The Log Pow of test chemical was determined to be 2.09 at 25°C.

Reference substance

Log Pow

tR1

tR2

tR3

mean

k

Log k

Formamide

-

0.897

 

0.899

0.9

 

0.898666667

-

-

Phenol

1.5

1.279

1.278

-

1.2785

0.4237

-0.37294

Acetophenone

1.7

1.45

1.46

-

1.455

0.455

-0.34199

Nitrobenzene

1.9

1.567

1.564

-

1.539

0.7138

-0.14642

Methyl Benzoate

2.1

1.759

1.754

-

1.7565

0.956

-0.01954

Toluene

2.7

2.685

2.69

-

2.6875

1.9927

0.299442

Benzyl Benzoate

4.0

4.047

4.014

-

4.0305

3.488

0.542576

 

Test substance

tR1

tR2

mean

k

Log k

Log Pow

by Calibration Graph

Methyl Phenyl Acetate

1.612

1.613

1.6125

0.7956

-0.0993

2.09

 

Conclusions:
The partition coefficient of test chemical was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 2.09 at 25°C
Executive summary:

The partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 50mg of test item and diluted with mobile phase up to 100ml (test solution concentration =500mg/l). The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Formamide, Phenol, Acetopheonone, Nitrobenzene, Methyl benzoate, Toluene and Benzyl Benzoate having Pow value ranging from 1.5 to 4.0. The Log Pow value of the test chemical was determined to be 2.09 dimensionless at 25°C. On the basis of this value, test chemical can be considered to be hydrophilic in nature.

Description of key information

Based on the available data from study report,the partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 50mg of test item and diluted with mobile phase up to 100ml (test solution concentration =500mg/l). The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Formamide, Phenol, Acetopheonone, Nitrobenzene, Methyl benzoate, Toluene and Benzyl Benzoate having Pow value ranging from 1.5 to 4.0. The Log Pow value of the test chemical was determined to be 2.09 dimensionless at 25°C. On the basis of this value, test chemical can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.09
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from study report,the partition Coefficient n-octanol/water of test chemical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 50mg of test item and diluted with mobile phase up to 100ml (test solution concentration =500mg/l). The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Formamide, Phenol, Acetopheonone, Nitrobenzene, Methyl benzoate, Toluene and Benzyl Benzoate having Pow value ranging from 1.5 to 4.0. The Log Pow value of the test chemical was determined to be 2.09 dimensionless at 25°C.

In a supportingstudy from peer reviewed journal, handbook, authoritative and modelling databases, partition coefficient (log Pow) value of the test chemical was determined to be 1.83.

Another supporting studyauthoritative databasesindicates that thepartition coefficient (log Pow) value of the test chemical was determined to be 1.82.

In an another supporting study from peer reviewed journal, octanol water partition coefficient of the test chemical was determined using the shake-flask method. Inshake-flask method. A small amount of the solute is dissolved in either aqueous or organic phase, equilibrium partition is obtained by agitation, the phases are separated and one or both phases are analyzed for solute. Several different methods of agitation are used to the solvents into intimate contact. The phases separate under normal gravity they are usually centrifuged to accelerate the separated the smallest droplets. Ideally, both phases are analyzed. If only one sample is analyzed, a mass balance between the phases is assessed and it must be established that no solute has been low adsorption on glass, rubber stopper or other material under manipulation. Since many solute preferentially partition into the organic phase, care must be taken to ensure sampling devices introduced into the phases do not intently carry over one phase into the other. Analytical method involve the use of absorption spectrophotometry for the measurement of partition coefficient. The solid support is usually silanized diatomaceous silica. The column is loaded by pulling an unsaturated solution of the solute of interest at a known concentration onto a water-saturated octanol through the column. The solute eluted with octanol-saturated water, and the effluent is analyzed by high pressure liquid chromatography or gas liquid chromatography. The partition coefficient (log Pow) value of the test chemical was determined to be 1.83.

For the test chemical from another peer reviewed journal, A general linear solvation energy (LSER) equation has been used for calculating the partition coefficient in the system water-octanol of the test chemical. The descriptors used in the equation wereR2,an excess molar refraction;Π2H,the solute Dipolarity/polarizability; Σα2HandΣβ2H, the effective solute hydrogen bond acidity and basicity; and Vx the characteristic volume of McGowan, respectively. The partition coefficient (log Pow) value of the test chemical was estimated to be 1.91.

Thus, on the basis of available information, the logKow value of the test chemicalwas determined to be ranges from 1.82 to 2.09, respectively. On the basis of this value, test chemical can be considered to be hydrophilic in nature.