Sodium 2-amino-4,6-dinitrophenoxide

Endpoint summary

Description of key information

Appearance:

On the basis of physical observation and using the sense of smell, test chemicalwas observed to be a red to brown moist solid powder.

Melting point:

The melting point determination of Test item was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The Mean decomposition range was determine to be 201.3 - 206.8°C at 972.5 hPa.

Boiling Point:

The study does not need to be conducted because the substance is a solid which decomposes before boiling.

Density:

The density of Test item was determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014. The pour density and tapped density of the test item was determine to be 0.4939 g/cm³ and 0.6667 g/cm³ at 27.4°C and 972.8 hPa.

Particle size distribution:

The particle size distribution of test item was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 25.micron.

Vapour pressure:

The estimated vapour pressure of the test substance at 25deg C was 4.47E-11 Pa.

Partition coefficient:

Based on the available data from study report,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 in n-octanol (pre saturated with water) by accurately weighing 0.2211 gm of test item which was introduced into 100 ml of n-octanol. The pH of aqueous phase (water phase) before the experiment was 6.3 and after the experiment for 1:1, 1:2 and 2:1 ratio was 6.1, 7.6 and 7.7 respectively. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.261 ± 0.084 at 25°C temperature. By considering this log Pow value it can be concluded that test chemical is hydrophilic in nature.

Water solubility:

The water solubility determination of test item was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determine to be 10.602 g/L at 25°C.

Thus test chemical is considered to be very soluble in water.

Solubility in organic solvents / fat solubility:

The experimental value of solubility of 2-amino-4,6-dinitrophenoxide in Methanol at temperature of 23 deg C was found to be 4000 mg/L indicating that 2-amino-4,6-dinitrophenoxide is soluble in Methanol. This value at 20 deg C is equivalent to 3478.26 mg/l.

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 2-amino-4,6-dinitrophenoxide.

Flash point:

The flash point determination of Test item was done. The method was closed cup method using Pensky-Martens Flash Point Apparatus. The mean flash point of the test item was determine to be 72°C at 972.9 hPa.

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:

According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is that, though there are chemical groups associated with explosive properties in test chemical the calculated oxygen balance is less than - 200. Thus, as per criteria of CLP regualtion the substance is not explosive and so this end point was considered for waiver.

Oxidizing properties:

Test chemical was determine to be oxidising since 511.2 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test chemical. However, this oxidising property is very mild and does not classify the chemical as an oxidising solid.

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 item 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 determine to be 6.45 at 25 °C.

Dissociation constant:

The experimental pKa value for test chemical was determine to be 0.0000000000000032, 0.0000000000000032, 0.00000000000000321.The average pKa value was determine to be 0 at 23 deg C indicating that the chemical has no dissociation properties.

Viscosity:

This end point was considered for waiver since viscosity is an inherent property of a liquid that offers resistance to its flow and test chemical is a solid substance and hence this testing was considered scientifically unjustified for test chemical.

Additional information

Appearance:

On the basis of physical observation and using the sense of smell, test chemicalwas observed to be a red to brown moist solid powder.

Test chemical physically appear as a yellow solid crystal & Red brown paste.

Melting point:

The melting point determination of Test item was done as per the test guideline OECD 102. The method followed was according to Capillary/metal block. The Mean decomposition range was determine to be 201.3 - 206.8°C at 972.5 hPa.

Boiling Point:

The study does not need to be conducted because the substance is a solid which decomposes before boiling.

Density:

The density of Test item was determined following OECD guideline 109 and according to the method recommended in the International Pharmacopoeia, fourth Edition, 2014. The pour density and tapped density of the test item was determine to be 0.4939 g/cm³ and 0.6667 g/cm³ at 27.4°C and 972.8 hPa.

Particle size distribution:

The particle size distribution of test item was determined by granulometric analysis with rotap sieve shaker. The particle size distribution was determine to be in the range of 150 micron to 25.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 25deg C was 4.47E-11 Pa.

Partition coefficient:

Based on the available data in a key study from study report,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 in n-octanol (pre saturated with water) by accurately weighing 0.2211 gm of test item which was introduced into 100 ml of n-octanol. The pH of aqueous phase (water phase) before the experiment was 6.3 and after the experiment for 1:1, 1:2 and 2:1 ratio was 6.1, 7.6 and 7.7 respectively. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.261 ± 0.084 at 25°C temperature.

In a supportingstudy from peer reviewed journal andsecondary source,the partition coefficient (log Pow) value of the test chemical was determined by OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method) and was evaluated to be -2.97.

Additional studyfromsecondary source and modelling databaseindicates that the octanol waterpartition coefficient (log Pow) value of the test chemical was estimated to be -1.88.

Thus, based on the available information, the logPow valueof the test chemical ranges from -2.97 to -1.26, 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 item was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of test chemical in water was determine to be 10.602 g/L at 25°C.

Thus test chemical is considered to be very soluble in water.

Solubility in organic solvents / fat solubility:

The experimental value of solubility of 2-amino-4,6-dinitrophenoxide in Methanol at temperature of 23 deg C was found to be 4000 mg/L indicating that 2-amino-4,6-dinitrophenoxide is soluble in Methanol. This value at 20 deg C is equivalent to 3478.26 mg/l.

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 2-amino-4,6-dinitrophenoxide.

Flash point:

The flash point determination of Test item was done. The method was closed cup method using Pensky-Martens Flash Point Apparatus. The mean flash point of the test item was determine to be 72°C at 972.9 hPa.

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:

According to theoretical considerations based on chemical structure, test chemical does not possess explosive properties. The reason for this is that, though there are chemical groups associated with explosive properties in test chemical the calculated oxygen balance is less than - 200. Thus, as per criteria of CLP regualtion the substance is not explosive and so this end point was considered for waiver.

Oxidizing properties:

Test chemical was determine to be oxidising since 511.2 ml of KMnO4 was required for getting the end point of the redox titration for 100 g of test chemical. However, this oxidising property is very mild and does not classify the chemical as an oxidising solid.

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 item 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 determine to be 6.45 at 25 °C.

Dissociation constant:

The experimental pKa value for test chemical was determine to be 0.0000000000000032, 0.0000000000000032, 0.00000000000000321.The average pKa value was determine to be 0 at 23 deg C indicating that the chemical has no dissociation properties.

Viscosity:

This end point was considered for waiver since viscosity is an inherent property of a liquid that offers resistance to its flow and test chemical is a solid substance and hence this testing was considered scientifically unjustified for test chemical.