Methyl phenylacetate

Partition coefficient

Link to relevant study record(s)

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.