Methyl phenylacetate

Endpoint summary

Description of key information

Appearance:

On the basis of physical observation and using the sense of smell, test chemical was observed to be a colourless liquid.

Melting point:

Freezing point of test chemical is determine to be less than -5.38 Deg C.

Boiling Point:

The boiling point determination of test substance was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determine to be 218 °C at 979.7 hPa.

Density:

The density of test substance was determined following OECD guideline OECD 109 according to pycnometer method. The density of the test substance was determine to be1.0603 gm/cm³at 20 °C and 978.4 hPa.

Particle size distribution:

The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. On the basis of physical observation and using the sense of smell, test chemical was observed to be a colourless liquid.

Vapour pressure:

Vapour pressure of test chemical was determine to be 0.169 hPa at 20 deg C.

Partition coefficient

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.

Water solubility:

The water solubility determination of test substance was done as per the Spectrophotometric method. The solubility of test chemical in water was determine to be 1140 mg/L at 22⁰C.

Thus test chemical is considered to be soluble in water.

Solubility in organic solvents / fat solubility:

The solubility determination of test substance in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in Acetone, acetonitrile, methanol, ethanol, toluene and DMF was determine to be >1000mg/L at 32.6°C.

Surface tension:

Surface tension of test chemical was determine to be in the range 30.49 -38.44 gs-2 at temperature 18.1-85.8°C.

Flash point:

The flash point determination of test substance was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flash point of the test substance was determine to be 92.3°C at 975.4 hPa.

Auto flammability:

Test chemical did not catch fire on being exposed to air at room temperature of 26°C and atmospheric pressure of 966 hPa. This indicates that test chemical is not auto-flammable.

Flammability:

From the experimental values of flammability, test chemical ignited when the flame of bunsen burner having temperature of 950 degC was brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable.

Explosiveness:

According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this end point was considered for waiver.

Oxidizing properties:

Test chemical was observed to have very weak oxidising property since 91.2 mg/ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test chemical.

Stability in organic solvents and identity of relevant degradation products:

Test chemical was observed to be stable in organic solvent dichloro methane and no degradation products were formed after 24 hours as evident from the comparitive GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.

pH:

The pH determination of test substance was done as per the test guideline OECD 122. The pH of the test solution was determined with the help of pH meter. The pH was determine to be 6.35 at 31°C.

Dissociation constant:

The experimental pKa value for test chemical was determine to be in the range 0.00000000002181, 0.00000000002180, 0.00000000002185 at 26°C indicating that it has dissociation properties. The average pKa value at 20°C is equivalent to 0.00000000001678.

Viscosity:

The viscosity determination of test substance was done as per the test guideline OECD 114 using Redwood Viscometer No. 1.Kinematic viscosity (experimental) of test substance at 20⁰C and 40⁰C is 14.784 mm²/sec and 15.675 mm²/s, respectively. Dynamic viscosity (calculated) of test substance at 16.095 mPa.S and 15.675 mPa, respectively.

Additional information

Appearance:

On the basis of physical observation and using the sense of smell, test chemical was observed to be a colourless liquid.

From other reliable sources & authoritative databases test chemical was observed to be a colourless organic liquid with honey and jasmine like odour.

Melting point:

Freezing point of test chemical is determine to be less than -5.38 Deg C.

Boiling Point:

The boiling point determination of test substance was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The boiling point was determine to be 218 °C at 979.7 hPa.

Boiling point of test chemical was determine to be 204°C at 634 torr & in the range between 200 to 218 Deg C.

Density:

The density of test substance was determined following OECD guideline OECD 109 according to pycnometer method. The density of the test substance was determine to be 1.0603 gm/cm³at 20 °C and 978.4 hPa.

From other reliable sources & authoritative databases density of test chemical was determine to be 1.067 g/cm³ at 20 deg C & 1.063 g/cm3 at 16 Deg C.

Particle size distribution:

The study does not need to be conducted because the substance is marketed or used in a non solid or granular form. On the basis of physical observation and using the sense of smell, test chemical was observed to be a colourless liquid.

Vapour pressure:

Vapour pressure of test chemical was determine to be 0.169 hPa at 20 deg C.

Partition coefficient

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 to2.09, respectively. On the basis of this value, test chemical can be considered to be hydrophilic in nature.

Water solubility:

The water solubility determination of test substance was done as per the Spectrophotometric method. The solubility of test chemical in water was determine to be 1140 mg/L at 22⁰C.

Thus test chemical is considered to be soluble in water.

Solubility in organic solvents / fat solubility:

The solubility determination of test substance in various organic solvents was done with acetone, acetonitrile, methanol, ethanol, toluene and Dimethylformamide (DMF). The solubility of the test substance in Acetone, acetonitrile, methanol, ethanol, toluene and DMF was determine to be >1000mg/L at 32.6°C.

Surface tension:

Surface tension of test chemical was determine to be in the range 30.49 -38.44 gs-2 at temperature 18.1-85.8°C.

Flash point:

The flash point determination of test substance was done. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flash point of the test substance was determine to be 92.3°C at 975.4 hPa.

From other reliable sources & authoritative databases flash point of test chemical was determine to be 85-91°C.

Auto flammability:

Test chemical did not catch fire on being exposed to air at room temperature of 26°C and atmospheric pressure of 966 hPa. This indicates that test chemical is not auto-flammable.

Flammability:

From the experimental values of flammability, test chemical ignited when the flame of bunsen burner having temperature of 950 degC was brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950 degC. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable.

Explosiveness:

According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is there are no chemical groups associated with explosive properties in test chemical. Thus, as per column 2 of Annex VII this end point was considered for waiver.

Oxidizing properties:

Test chemical was observed to have very weak oxidising property since 91.2 mg/ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test chemical.

Stability in organic solvents and identity of relevant degradation products:

Test chemical was observed to be stable in organic solvent dichloro methane and no degradation products were formed after 24 hours as evident from the comparitive GC-MS chromatogram obtained at 0 hours and that obtained after 24 hours.

pH:

The pH determination of test substance was done as per the test guideline OECD 122. The pH of the test solution was determined with the help of pH meter. The pH was determine to be 6.35 at 31°C.

Dissociation constant:

The experimental pKa value for test chemical was determine to be in the range 0.00000000002181, 0.00000000002180, 0.00000000002185 at 26°C indicating that it has dissociation properties. The average pKa value at 20°C is equivalent to 0.00000000001678.

Viscosity:

The viscosity determination of test substance was done as per the test guideline OECD 114 using Redwood Viscometer No. 1.Kinematic viscosity (experimental) of test substance at 20⁰C and 40⁰C is 14.784 mm²/sec and 15.675 mm²/s, respectively. Dynamic viscosity (calculated) of test substance at 16.095 mPa.S and 15.675 mPa, respectively.