Registration Dossier

Physical & Chemical properties

Endpoint summary

Administrative data

Description of key information

Appearance/physical state/colour:

Based on available data from obtained report , the physical appearance of test chemical was observed to be an organic colorless liquid / crystalline mass at lower temperature.

Melting point/freezing point:

The Mean Freezing point of test chemical by cooling curve method was determined to be -9.79 °C at 974.9 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 mean bolilng point was determined to be 234.1°C at 976.5 hPa.

Density:

The density of test chemical was determined following OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]. The density of the test chemical was determined to be 0.5276 g/cm³at 20°C and 973.0 hPa.

Particle size distribution (Granulometry):

The study does not need to be conducted because the substance is marketed or used in a non solid or granular form

Vapour pressure:

The vapour pressure of test chemical was determined to be 0.024 mmHg which is equivalent to 3.199 Pa at 25 degree 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 pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 417.6 mg/l. The pH of test substance was 4.2. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, Cinnamyl alcohol, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.452 ± 0.009 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 by spectrophotometric analytical method as per OECD 101. The solubility of of test chemical in water was determined to be 2542.3 mg/L at 25°C.

 

Solubility in organic solvents / fat solubility:

The solubility of test chemical in ethanol is determined to be 50000 mg/L at 27 deg C by using gravimetric method.Thus according to obtained value the substance is considered to be very soluble in ethanol.

The solubility of test chemical in petroleum ether is  determined to be 10000 mg/L at 27 deg C by using Gravimetric method. Thus according to obtained value the substance is considered to be soluble petroleum ether.

 

Surface tension:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for test chemical was predicted to be 42.6 ± 3.0 dyne/cm.

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Flash point:

The flash point determination of test chemical was done by closed cup method using Pensky-Martens Flash Point Apparatus. The mean flash point of the test chemical was determined to be 102°C at 976.9 hPa.

 

Auto flammability:

From the experimental report it has been observed that test chemical did not catch fire on being exposed to air at room temperature of 27°C 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 for chemical safety assessment.

 

Explosiveness:

The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.

 

Oxidising properties:

The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.

 

Stability in organic solvents and identity of relevant degradation products:

Using the principle of changes in Mass Spectra after dissolving in solvent Dichloromethane, the test chemicalis considered to be stable in organic substance since no degradation products were identified after 24 hours.

 

pH:

The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test solutionwas determined with the help of digital pH meter. The mean pH was determined to be 4.71 at 26.5 °C indicating that it is acidic in nature

 

Dissociation constant:

Test chemical  was determined to be a weakly dissociating solid with the pKa value of 0.845 x 10-7, 0.852 x 10-7 and 0.855 x 10-7 obtained  at 27 degree C .

Viscosity:

The viscosity determination of test chemical was done as pr the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of test chemical at 40°C and 60°C was 27.4491 mm²/sec and 27.9110 mm²/s, respectively. Dynamic viscosity (calculated) of test chemical at 40°C and 60°C was 14.4821 mPa.S and 14.7258 mPa.S, respectively.

Additional information

Appearance/physical state/colour:

Based on available data from obtained report , the physical appearance of test chemical was observed to be an organic colorless liquid / crystalline mass at lower temperature.

 

Melting point/freezing point:

The Freezing point determination of test chemical was done using crushed ice and salt. The determination was done on the basis of cooling curve (time vs temperature) obtained when the test item was placed in the cooling bath. The freezing point was observed to be -9.79 °C at 974.9 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 mean bolilng point was determined to be 234.1°C at 976.5 hPa.

Other supporting data from handbooks and authoritative databases exhibited the boiling point of test chemical ranges from 250 °C to 258 °C, closer to the experimental test report

 

Density:

The density of test chemical was determined following OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]. The density of the test chemical was determined to be 0.5276 g/cm³at 20°C and 973.0 hPa.

From other experimental report, bulk density of a test chemical was determined to be 1.01 g/cm3 at temperature 27 °C.

Other supporting data fromhandbook and authoritative database also exhibited the density of test chemical as 1.0397 g/cm3 at 35 °C.

 

Particle size distribution (Granulometry):

The study does not need to be conducted because the substance is marketed or used in a non solid or granular form

Vapour pressure:

The vapour pressure of test chemical was determined to be 0.024 mmHg which is equivalent to 3.199 Pa at 25 degree 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 pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 417.6 mg/l. The pH of test substance was 4.2. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Toluene, Ethylbenzene, Naphthalene, Cinnamyl alcohol, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.452 ± 0.009 at 25°C.

Additional study from handbook, peer reviewed journal, authoritative and modelling databases indicates that the octanol water partition coefficient (log Pow) value of the test chemical was determined to be 1.95.

Thus, based on the available information, the logPow valueof the test chemical ranges from 1.45 to 1.95,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 by spectrophotometric analytical method as per OECD 101. The solubility of of test chemical in water was determined to be 2542.3 mg/L at 25°C.

Solubility in organic solvents / fat solubility:

The solubility of test chemical in ethanol is determined to be 50000 mg/L at 27 deg C by using gravimetric method.Thus according to obtained value the substance is considered to be very soluble in ethanol.

The solubility of test chemical in petroleum ether is  determined to be 10000 mg/L at 27 deg C by using Gravimetric method. Thus according to obtained value the substance is considered to be soluble petroleum ether.

Surface tension:

Based on the prediction done by ACD labs Software (v12.1.0.50375), the surface tension for test chemical was predicted to be 42.6 ± 3.0 dyne/cm.

Flash point:

The flash point determination of test chemical was done by closed cup method using Pensky-Martens Flash Point Apparatus. The mean flash point of the test chemical was determined to be 102°C at 976.9 hPa.

Based on available data from obtained from other experimental report the flash point of test chemical was determined to be 107 deg C at 966 hPa by the open cup method.

Thus, according to flash point value the test chemical was not classified as flammable.

Auto flammability:

From the experimental report it has been observed that test chemical did not catch fire on being exposed to air at room temperature of 27°C 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 for chemical safety assessment.

 

Explosiveness:

The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties.

 

Oxidising properties:

The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidizing properties and hence the classification procedure does not need to be applied.

 

Stability in organic solvents and identity of relevant degradation products:

Using the principle of changes in Mass Spectra after dissolving in solvent Dichloromethane, the test chemicalis considered to be stable in organic substance since no degradation products were identified after 24 hours.

pH:

The pH determination of test chemical was done as per the test guideline OECD 122. The mean pH of the test solutionwas determined with the help of digital pH meter. The mean pH was determined to be 4.71 at 26.5 °C indicating that it is acidic in nature

 

Dissociation constant:

Test chemical  was determined to be a weakly dissociating solid with the pKa value of 0.845 x 10-7, 0.852 x 10-7 and 0.855 x 10-7 obtained  at 27 degree C .

 

Viscosity:

The viscosity determination of test chemical was done as pr the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of test chemical at 40°C and 60°C was 27.4491 mm²/sec and 27.9110 mm²/s, respectively. Dynamic viscosity (calculated) of test chemical at 40°C and 60°C was 14.4821 mPa.S and 14.7258 mPa.S, respectively.