Registration Dossier
Registration Dossier
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EC number: 239-816-9 | CAS number: 15721-78-5
Endpoint summary
Administrative data
Description of key information
Appearance:
Test chemical is an amorphous brown odorless organic solid at temperature 32°C and 960 hPa.
Melting point:
The melting point determination of test substance was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The melting point was determine to be in range of 85°C-94°C at 972.3 hPa.
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 greater than 240 °C at 977.7 hPa.
Density:
The bulk density and tap density was determined for the test substance following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determine to be 0.5714 g/cm3and 0.5555 g/cm3at 28.7 °C.
Particle size distribution:
The particle size distribution of test substance was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 75 micron.
Vapour pressure:
The estimated vapour pressure of the test substance at 25 deg C was 6.73E-6 Pa.
Partition coefficient:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical
The estimated logPOW of the test substance was 10.81 dimensionless.
Based on the estimated value, the test substance can be considered hydrophobic in nature, which is also supported by the water solubility of the test substance.
Water solubility:
The water solubility determination of test substance was done as per the spectrophotometric method. The solubility of test chemical water was determine to be less than 0.0523 mg/L at 280Cindicating that the chemical is insoluble 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 acetonitrile, methanol, and ethanol was determine to be less than 1 g/l whereas the solubility value in acetone and DMF was determine to be in the range of 200–1000g/l and greater than 1000 g/l in toulene, respectively at 32 °C.
Surface tension:
In accordance with column 2 of Annex VII, surface activity is not expected and neither is surface activity a desired property of the chemical. Thus for test chemical, this endpoint was considered for waiver.
Flash point:
The flash point determination of test substance was done as per the test guideline OECD 103. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was determine to be 200°C at 970.2 hPa.
Auto flammability:
Test chemical did not catch fire on being exposed to air at room temperature of 32°C and atmospheric pressure of 960 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°C was brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950°C. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable.
Explosiveness:
In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted for test chemical as there are no chemical groups associated with explosive properties present in the molecule.
Oxidizing properties:
Test chemical is not determine to have oxidising property since 157.5 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 determine 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 6.4 at 34°C
Dissociation constant:
The average experimental pKa value for test chemical was determine to be 0.00000000001004 at temperature 28°C
Viscosity:
As per column 2 of Annex IX of the REACH regulation's, viscosity is an inherent property of a liquid substance of absorbing a stress during deformation which depends on the rate of the deformation. Since viscosity is an inherent property of liquids, this study need not to be conducted because test chemical is a solid substance as mentioned in section 4.1 of this dossier.
Additional information
Appearance:
On the basis of physical observation and using the sense of smell, test chemical is an amorphous brown odorless organic solid at 32°C and 960 hPa.
The supporting study indicates that test chemical is a buff coloured organic solid in powder form with no peculiar odour.
Melting point:
The melting point determination of test substance was done as per the test guideline OECD 102. The method followed was according toCapillary/metal block. The melting point was determine to be in range of 85°C-94°C at 972.3 hPa.
From other experimental data melting point of test chemical was determine to be 93.6°C by capillary method at 1 atm.
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 greater than 240 °C at 977.7 hPa.
Density:
The bulk density and tap density was determined for the test substance following the standard method recommended in the International Pharmacopoeia, fourth Edition, 2014.The bulk density was determine to be 0.5714 g/cm3and 0.5555 g/cm3at 28.7 °C.
Particle size distribution:
The particle size distribution of test substance was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 75 micron.
Vapour pressure:
Modified Grain method was used to estimate the vapour pressure of the test substance using MPBPVP v1.43 of EPI SUITE.
The estimated vapour pressure of the test substance at 25 deg C was 6.73E-6 Pa.
Partition coefficient:
The Partition coefficient (octanol/water) of test chemical determined was Log Pow 10.82 suggesting that the substance is hydrophobic in nature.
In another study the KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical
The estimated logPOW of the test substance was 10.81 dimensionless.
Based on the estimated value, the test substance can be considered hydrophobic in nature, which is also supported by the water solubility of the test substance.
Water solubility:
The water solubility determination of test substance was done as per the spectrophotometric method. The solubility of test chemical water was determine to be less than 0.0523 mg/L at 280Cindicating that the chemical is insoluble in water.
From other reliable sources test chemical is insoluble in water as determined experimentally at room temperature of 30°Cand normal atmospheric pressure
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 acetonitrile, methanol, and ethanol was determine to be less than 1 g/l whereas the solubility value in acetone and DMF was determine to be in the range of 200–1000g/l and greater than 1000 g/l in toulene, respectively at 32 °C.
Surface tension:
In accordance with column 2 of Annex VII, surface activity is not expected and neither is surface activity a desired property of the chemical. Thus for test chemical, this endpoint was considered for waiver.
Flash point:
The flash point determination of test substance was done as per the test guideline OECD 103. The method is closed cup method using Pensky Martin’s Flash Point Apparatus. The flashpoint of the test substance was determine to be 200°C at 970.2 hPa.
Auto flammability:
Test chemical did not catch fire on being exposed to air at room temperature of 32°C and atmospheric pressure of 960 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°C was brought in contact with it. Thus it can be concluded that test chemical is flammable only at high temperature of about 950°C. However since such high temperatures are not found under normal circumstances of transportation and use, test chemical was considered non-flammable.
Explosiveness:
In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted for test chemical as there are no chemical groups associated with explosive properties present in the molecule.
Oxidizing properties:
Test chemical is not determine to have oxidising property since 157.5 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 determine 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 6.4 at 34°C
Dissociation constant:
The average experimental pKa value for test chemical was determine to be 0.00000000001004 at temperature 28°C
Viscosity:
As per column 2 of Annex IX of the REACH regulation's, viscosity is an inherent property of a liquid substance of absorbing a stress during deformation which depends on the rate of the deformation. Since viscosity is an inherent property of liquids, this study need not to be conducted because test chemical is a solid substance as mentioned in section 4.1 of this dossier.
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