Registration Dossier
Registration Dossier
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EC number: 200-198-0 | CAS number: 54-21-7
Endpoint summary
Administrative data
Description of key information
Appearance:
On the basis of physical observation and using the sense of smell, test chemical was observed to be a white fine powder / minute flakes and odourless.
Melting 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 observed to be 208.5 - 213.5°C at 967.3 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 mean boiling point of test chemical determined to be 233.3°C at 967.3 hPa.
Density:
The density of test chemical was determined following OECD Guideline 109 and according to the Test methods: Pour density and tapped density of powders” recommended in The International Pharmacopoeia, Fourth Edition, 2014 using bulk density apparatus. The mean pour density and tapped density of test chemical was determined to be 0.5556 g/cm³ and 0.6156 g/cm³ at 20 °C and 968.3 hPa.
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 25 micron.
Vapour pressure:
Based on available data from authoritative databases, estimated the vapour pressure of test chemical is 4.9E-9 Pa (3.68E-11 mmHg) at 25 °C.
Partition coefficient:
The Partition coefficient (Pow) of test chemical at 25°C was estimated according to the OECD Guideline No. 107,”Shake Flask Method”.In this method the different volumes of a stock solution (n-octanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient was calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.594± 0.227 at 25°C temperature.
By considering this log Pow value it can be concluded that test chemical is hydrophilic in nature and it is also supported by high water solubility of test chemical in water.
Water solubility:
The water solubility determination of test chemical was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determined to be 575.708 gm/L at 25°C.
Solubility in organic solvents
Based on available data from experimental report the Solubility of test chemical in various organic solvents is determined as follows, in methanol determined as 206000 mg/L 25 °C and in petroleum ether determined as 1800 mg/L 25 °C.
Hence on the basis of obtained values the test chemical is considered to be very soluble in methanol and soluble in petroleum ether.
Surface tension:
The study does not need to be conducted because surface activity is not desired property of the material
Flash point:
The study does not need to be conducted because the flash point is only relevant to liquids and low melting point solids.
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 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:
The study does not need to be conducted because stability of substance in not considered to be critical.
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 6.85 at 26.3 °C.
Dissociation constant :
The experimental pKa value for test chemical was determined to be 0.00001(1.0E-5) at 25 °C indicating that it has dissociation properties.
Viscosity:
The study does not need to be conducted because the substance is solid.
Additional information
Appearance:
Based on available data from handbooks and authoritative databases, the test chemical was observed to be odourless white crystalline organic solid in appearance.
Other supporting data from experimental report and secondary source also supported the selected key study and observed the physical observation of test chemical as a odourless white amorphous organic solid at 20°C and 1013 hPa.
Melting 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 found to be 208.5-213.5°C at 967.3 hPa.
Based on other supporting data from authoritative databases, the Melting point of test chemical is determined to be 213 °C.
Other supporting data from authoritative database Gestis, also supported the selected key study and exhibited the Melting point of test chemical as 200 °C, closer to the selected key 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 mean boiling point of test chemical determined to be 233.3°C at 967.3 hPa.
Density:
The density of test chemical was determined following OECD Guideline 109 and according to the Test methods: Pour density and tapped density of powders” recommended in The International Pharmacopoeia, Fourth Edition, 2014 using bulk density apparatus. The mean pour density and tapped density of test chemical was determined to be 0.5556 g/cm³ and 0.6156 g/cm³ at 20 °C and 968.3 hPa.
Based on supporting data also determined the bulk density of test chemical by the mass by volume method as 0.56 g/cm3 at room temperature of 25 °C.
Other supporting data from authoritative database Gestis, the density of test chemical was determined to be 0.32 g/cm³
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 25 micron.
Vapour pressure:
Based on available data from authoritative databases, estimated the vapour pressure of test chemical is 4.9E-9 Pa (3.68E-11 mmHg) at 25 deg.C.
Partition coefficient:
The Partition coefficient (Pow) of test chemical at 25°C was estimated according to the OECD Guideline No. 107,”Shake Flask Method”. In this method the different volumes of a stock solution (n-octanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficients were calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.594± 0.227 at 25°C temperature.
In next experimental study value of octanol water partition co-efficient (log Pow) of test chemical is -1.259 dimensionless at 25 °C.
Further, in predicted study the Octanol water partition co-efficient (log Pow) of test chemical was estimated to be -1.49 dimensionless at 25 deg C.T
By considering these log Pow value it can be concluded that test chemical is hydrophilic in nature and it is also supported by high water solubility of test chemical in water.
Water solubility:
Based on experimental study report, the water solubility determination of test chemical was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determined to be 575.708 gm/L at 25°C.
Other supporting studies from authoritative databases, and handbook, also supported the selected key study and exhibited the water solubility of test chemical as 125000 mg/l, and 119000 mg/l at 25 °C respectively.
Hence on the basis of obtained values, the test chemical is considered to be very soluble in water.
Solubility in organic solvents
Based on available data from experimental report the Solubility of test chemical in various organic solvents is determined as follows, in methanol determined as 206000 mg/L 25 °C and in petroleum ether determined as 1800 mg/L 25 °C.
Hence on the basis of obtained values the test chemical is considered to be very soluble in methanol and soluble in petroleum ether.
Surface tension:
The study does not need to be conducted because surface activity is not desired property of the material
Flash point:
The study does not need to be conducted because the flash point is only relevant to liquids and low melting point solids.
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 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:
The study does not need to be conducted because stability of substance in not considered to be critical.
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 6.85 at 26.3 °C.
Further, based on available data from publication and authoritative database Gestis, the pH of test chemical was determined to be 6.5 at 20 °C and at concentration 100 g/l. Thus, pH of 100 g/l of test chemical at 20 °C considered to be slightly acidic in nature.
Dissociation constant:
The experimental pKa value for test chemical was determined to be 0.00001(1.0E-5) at 25 °C indicating that it has dissociation properties.
Viscosity:
The study does not need to be conducted because the substance is solid.
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