Phenylacetic acid

Endpoint summary

Description of key information

Appearance/physical state/colour :

On the basis of physical observation and using the sense of smell, test chemical was observed to be an organic colourless solid in the form of leaflets.

Melting point/freezing point :

The melting point determination of test chemical was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The mean melting temperature range was determined to be 72.1 -75.3°C at 969.3 hPa.

Boiling point :

The boiling point determination of test chemical was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The test chemical does not show string of bubbles after melting, inferring boiling point to be greater than 300 °C at 968.9 hPa.

Density :

The density of test chemical was determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014. The mean pour density and tapped density of the test chemical was determined to be 0.6158 g/cm³ and 0.6784 g/cm³ at 20°C and 968.8 hPa.

Particle size distribution (Granulometry) :

The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in the range of 150 micron to 75 micron.

Vapour pressure :

Based on the data obtained from handbook and authoritative database, Vapour pressure of test chemical was determined to be 0.0038 mm Hg at 25 deg C, which is equivalent to0.5066 Pa

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 4 mg of test item and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.6. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were Biphenyl, 4-Acetylpyridine, Dodecanoic acid, Toluene, Ethylbenzene, Naphthalene having Pow value ranging from 0.5 to 4.2. The Log Pow value was determined to be 0.811 ± 0.005 at 25°C. Based on this value, it can be concluded that test chemical is hydrophilic in nature.

Water solubility :

The water solubility determination of test chemical was done as per the OECD guideline 105 and  by spectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determined to be 32788 mg/L at 25°C indicating that it's highly soluble in water.

Surface tension :

In accordance with Column 2 adaptation statement of REACH Annex VII, information requirement 7.6, this end point was considered for waiver since surface activity was not a desired property of test chemical.

Flash point :

Based on the data obtained from reliable handbook, flash point of test chemical was observed to be 100°C(212°F).

Auto flammability :

Test chemical did not catch fire on being exposed to air at room temperature of 27°C and pressure of 966 hPa. This indicates that it is not auto-flammable.

Flammability :

Test chemical does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that it is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus test chemical was considered non-flammable.

Explosiveness :

In accordance with column 2 of Annex VII of the REACH regulation; this testing was considered for waiver since there are no chemical groups associated with explosive properties in test chemical. Hence the substance can be considered to be non-explosive.

Oxidising properties :

Test chemical is determined to be oxidising with the redox titration yielding an end point of 61.35 ml KMno4 per 100g of analyte, (test chemical).

pH :

The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test solution was determined with the help of digital pH meter. The mean pH was determined to be 2.97 at 29 °C.

Additional information

Appearance/physical state/colour :

On the basis of physical observation and using the sense of smell, test chemical was observed to be an organic colourless solid in the form of leaflets.

From other experimental study report, test chemical was observed to be a white coloured organic solid with characteristic odour at 30 deg C and 975 hPa.

Based on the data obtained from handbook and authoritative database, the testest chemical was observed to be a solid substance having shiny white plate crystals with floral odor.

Also from other reliable handbook source, test chemical was observed to be a solid substance in the form of leaflets having disagreeable odor of geranium.

Melting point/freezing point :

The melting point determination of test chemical was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The mean melting temperature range was determined to be 72.1 -75.3°C at 969.3 hPa.

Based on the data obtained from reliable hand book and authoritative database,melting point of test chemical was observed to be in the range of 76.5 - 76.7 °C which was near to the kay value .

Boiling point :

The boiling point determination of test chemical was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The test chemical does not show string of bubbles after melting, inferring boiling point to be greater than 300 °C at 968.9 hPa.

Based on the data obtained from reliable handbook and authoritative database, boiling point of test chemical was observed to be 265.5°C at an atmospheric pressure of 760 mmHg.

The supporting studies show values different from the key study which could be due to the difference in the estimation conditions. However for the purpose of the chemical safety assessment, the key study values >300 °C shall be used.

Density :

The density of test chemical was determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014. The mean pour density and tapped density of the test chemical was determined to be 0.6158 g/cm³ and 0.6784 g/cm³ at 20°C and 968.8 hPa.

From other experimental study report, the bulk density of test chemical by the mass by volume method was determined to be 0.625 g/cm3 at room temperature of 30 deg C

Particle size distribution (Granulometry) :

The particle size distribution of test chemical was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determined to be in the range of 150 micron to 75 micron.

Vapour pressure :

Based on the data obtained from handbook and authoritative database, Vapour pressure of test chemical was determined to be 0.0038 mm Hg at 25 deg C, which is equivalent to0.5066 Pa

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 4 mg of test item and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 5.6. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were Biphenyl, 4-Acetylpyridine, Dodecanoic acid, Toluene, Ethylbenzene, Naphthalene having Pow value ranging from 0.5 to 4.2. The Log Pow value was determined to be 0.811 ± 0.005 at 25°C.

In a supporting study frompeer reviewed journal, authoritative database and secondary source,the octanol water partition coefficient of the test chemical was determined using the shake-flask method. In shake-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. 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 1.41 at a temperature of 25°C, respectively.

Additional study from peer reviewed journal, handbook, authoritative and modelling databases indicates that the octanol water partition coefficient (log Pow) value of the test chemical was determined to be 1.41.

Thus, based on the available information, the logPow value of the test chemical ranges from 0.811 to 1.41, 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 chemical was done as per the OECD guideline 105 and  by spectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determined to be 32788 mg/L at 25°C indicating that it's highly soluble in water.

Data from other reliable sources like handbook and authoritative database also indicated that the test chemical was observed to be very soluble in water.

Surface tension :

In accordance with Column 2 adaptation statement of REACH Annex VII, information requirement 7.6, this end point was considered for waiver since surface activity was not a desired property of test chemical.

Flash point :

Based on the data obtained from reliable handbook, flash point of test chemical was observed to be 100°C(212°F).

Auto flammability :

Test chemical did not catch fire on being exposed to air at room temperature of 27°C and pressure of 966 hPa. This indicates that it is not auto-flammable.

Flammability :

Test chemical does not indicate any ignition when the flame of bunsen burner having temperature of approximately 950°C is brought in contact with it. Thus it can be concluded that it is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus test chemical was considered non-flammable.

Explosiveness :

In accordance with column 2 of Annex VII of the REACH regulation; this testing was considered for waiver since there are no chemical groups associated with explosive properties in test chemical. Hence the substance can be considered to be non-explosive.

Oxidising properties :

Test chemical is determined to be oxidising with the redox titration yielding an end point of 61.35 ml KMno4 per 100g of analyte, (test chemical).

pH :

The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test solution was determined with the help of digital pH meter. The mean pH was determined to be 2.97 at 29 °C.