Registration Dossier
Registration Dossier
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EC number: 223-772-2 | CAS number: 4065-45-6
Endpoint summary
Administrative data
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 off-white crystalline powder.
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 119.1-123.1°C at 972.4 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 boiling point was determined to be 178.3°C at 971.7 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 item was determined to be 0.2977 g/cm³ and 0.3152 g/cm³at 20°C and 973.4 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
Vapour pressure of test chemical was estimated to be 1.79E-009 Pa at 25 degree C.
Partition coefficient
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.The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were Butanone, Acetophenone, 4-Methoxyphenol, Phenol, Benzophenone, 4-Acetylpyridine, Toluene, Ethylbenzene, Biphenyl, Naphthalene, Allyl phenyl ether, Benzene, n-Butylbenzene, having Pow value ranging from 0.3 to 4.6 The Log Pow value was determined to be 0.515 ± 0.023 at 25°C
indicating that the chemical is hydrophillic.
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 300.920 g/L at 25°C.
Solubility in organic solvents / fat solubility
The solubility of test chemical in acetone, acetonitrile and toluene was determined to be lesser than 1mg/l, whereas the solubility value in methanol and ethanol was determined to be in the range of 200 – 1000mg/l and DMF was determined to be in the range of 100-200mg/l, respectively at 26.7 °C.
Surface tension
Surface tension value of test chemical was estimated to be 0.0597 N/m by using the ACD/Labs’ ACD/PhysChem Suite.
Flash point
The study does not need to be conducted because flash point is only relevant to liquids and low melting solids. As test chemical is solid substance having melting poiint in the range of 119.1-123.1°C, hence this end point is considered as waiver.
Auto flammability
Test chemical did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that test chemical 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 Test chemical 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 coulumn 2 of Annex VII, the testing was waived as the substance contains chemical groups associated with explosive propertieswhich includes oxygen but the calculated oxygen balance is less than -200.
Oxidising properties
Test chemical was considered to be a mild oxidising solid since 92.3 ml of KMnO4 was the experimental end point obtained during the redox titration
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 GC-MS chromatogram obtained at 0 hours and that obtained 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 solution was determined with the help of digital pH meter. The mean pH was determined to be1.92 at 26 °C.
Dissociation constant
The experimental pKa value for test chemical was determined to be 0.0247 at 22 degC indicating that the chemical has some dissociation properties.This value of dissociation constant at 20oC is equivalent to pKa = 0.0224
Viscosity
In accordance with Section 2 of REACH Annex XI, information requirement section 7.17, this study cannot be conducted on solid materials or gases. According to ECHA Chapter 7 guidance, viscosity measurement is only relevant to liquids. Therefore this study was considered for waiver.
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 off-white crystalline powder.
From other reliable sources, physical appearance of test chemical was observed to be an organic light-tan powder.
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 119.1-123.1°C at 972.4 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 boiling point was determined to be 178.3°C at 971.7 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 item was determined to be 0.2977 g/cm³ and 0.3152 g/cm³at 20°C and 973.4 hPa.
From other experimental report,bulk density of test chemical was determined to be 0.587 g/cm3 at 22degC.
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
Vapour pressure of test chemical was estimated to be 1.79E-009 Pa at 25 degree C.
Partition coefficient
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.The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were Butanone, Acetophenone, 4-Methoxyphenol, Phenol, Benzophenone, 4-Acetylpyridine, Toluene, Ethylbenzene, Biphenyl, Naphthalene, Allyl phenyl ether, Benzene, n-Butylbenzene, having Pow value ranging from 0.3 to 4.6 The Log Pow value was determined to be 0.515 ± 0.023 at 25°C
indicating that the chemical is hydrophillic.
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 300.920 g/L at 25°C.
From other reliable sources, water solubility of test chemical was determined to be 250000 mg/L i.e. 250 g/L at 25 degree C.
Solubility in organic solvents / fat solubility
The solubility of test chemical in acetone, acetonitrile and toluene was determined to be lesser than 1mg/l, whereas the solubility value in methanol and ethanol was determined to be in the range of 200 – 1000mg/l and DMF was determined to be in the range of 100-200mg/l, respectively at 26.7 °C.
Surface tension
Surface tension value of test chemical was estimated to be 0.0597 N/m by using the ACD/Labs’ ACD/PhysChem Suite.
Flash point
The study does not need to be conducted because flash point is only relevant to liquids and low melting solids. As test chemical is solid substance having melting poiint in the range of 119.1-123.1°C, hence this end point is considered as waiver.
Auto flammability
Test chemical did not catch fire on being exposed to air at room temperature of 27°C pressure of 966 hPa. This indicates that test chemical 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 Test chemical 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 coulumn 2 of Annex VII, the testing was waived as the substance contains chemical groups associated with explosive propertieswhich includes oxygen but the calculated oxygen balance is less than -200.
Oxidising properties
Test chemical was considered to be a mild oxidising solid since 92.3 ml of KMnO4 was the experimental end point obtained during the redox titration
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 GC-MS chromatogram obtained at 0 hours and that obtained 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 solution was determined with the help of digital pH meter. The mean pH was determined to be1.92 at 26 °C.
Dissociation constant
The experimental pKa value for test chemical was determined to be 0.0247 at 22 degC indicating that the chemical has some dissociation properties.This value of dissociation constant at 20oC is equivalent to pKa = 0.0224
Viscosity
In accordance with Section 2 of REACH Annex XI, information requirement section 7.17, this study cannot be conducted on solid materials or gases. According to ECHA Chapter 7 guidance, viscosity measurement is only relevant to liquids. Therefore this study was considered for waiver.
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