Registration Dossier
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EC number: 235-468-7 | CAS number: 12237-62-6 This substance is identified in the Colour Index by Colour Index Constitution Number, C.I. 42535:3.
Endpoint summary
Administrative data
Description of key information
Appearance
On the basis of physical observations, test chemical was observed to be an organometallic violet colored powder.
Melting point
Based on the available data from study report,the melting point determination of test chemical was done as per the test guideline OECD Guideline 102 (Melting point / Melting Range). The method followed was according to Capillary/metal block. The test was conducted in replicates and mean melting point was determined to be between of 207.5°C to 211.3°C at 96500 Pa.
Boiling Point
On the basis of available data from study report,the boiling point determination of test chemical was done as per the test guideline OECD Guideline 103 (Boiling point). The method followed was according to Siwoloboff method. The test was conducted in replicates and mean boiling point was determined to be >270°C at 96390 Pa.
Density
Based on the available data from study report, the density of test chemical was determined following OECD guideline 109 and according to the method adapted from ASTM D 854-02. The experiment was conducted by using pycnometer. The mean density of test chemical was determined to be 1.2249 g/cm³ at 20 °C and 972.5 hPa.
Particle size distribution
On the basis of available data from study report,the particle size of test chemical was determined by using OECD guideline 110 and according to Adapted from IS: 2720 (Part 4)–1985 (Reaffirmed 2006). 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
On the basis of available data, Modified Grain method (Mean of Antoine and Modified Grain methods) was used to estimate the vapour pressure of the test chemical using MPBPVP v1.43 of EPI Suite. The vapour pressure of the test chemical was estimated to be 3.487E-10 mmHg (0.0000000465 Pa) at 25 °C.
Partition coefficient
Based on the available data from study report,the partition Coefficient n-octanol/water of test chmeical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The sample of test chemical was prepared by adding 10 mg in acetonitrile to prepare 1000 mg/L this was sonicated for 2 mins and filtered through 0.22 μm nylon syringe filter.pH of the resulting solution was 7.4. The analysis was performed at constant recommended conditions such as temperature 25°C (solvent: water) ratio 75:25 at the flow rate of 1 mL/min at 210 nm. The reference substances were chosen according to estimated Pow range of the test substance and generalize calibration graph was prepared. Selected reference substances and test chemical were prepared in acetonitrile with concentration of 400 mg/L. Both were analyzed on HPLC considering the similar conditions. After analyzing on above conditions calibration curve of selected reference substances was prepared to obtain log Pow value. The reference substances were Benzene, Naphthalene, Toluene, Ethyl benzene, Biphenyl, DDT having log Pow value ranging from 2.7 to 5.0 The partition coefficient (log Kow) value of test chemical was determined to be 4.660±0.011 at 25°C. Thus, test chemical was considered to be hydrophobic in nature.
Water solubility
On the basis of available data from study report,the water solubility determination of test chemical was done as per the OECD guideline 105 (Water solubility) and OECD 101 by using spectrophotometric analytical method. The solubility of test chemical in water was determined to be 0.27 mg/L at 25°C. On the basis of this value, test chemical was considered to be slightly soluble in water.
Surface tension
The study does not need to be conducted because water solubility is below 1 mg/l at 20°C.
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 the 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.
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.
Oxidizing properties
The study does not need to be conducted because the organic substance does not contain oxygen or halogen atoms and hence, the classification procedure does not need to be applied.
Stability in organic solvents and identity of relevant degradation products
The test substance is more or less stable in organics solvents because no degradation was observed in hexane, methanol and acetone. Minor degradation was observed in dichloromethane but no major peaks in GC-MS spectra were seen. On the basis of the spectra, the substance test chemical is concluded to be stable in organic solvents
pH
Based on the available data from study report,the pH of test chemical was determined. The study was performed in accordance with OECD Guideline 122 (Determination of pH, Acidity and Alkalinity). The mean pH of the 1% w/v test dispersion was determined with the help of digital pH meter. The mean pH was determined to be 5.94 at 25°C. Thus, test chemical was considered to be acidic in nature.
Dissociation constant
The experimental pKa value for test chemical was determined to be 0.0013 indicating that it has dissociation properties.
Viscosity
The study does not need to be conducted because the substance is a solid.
Additional information
Appearance
On the basis of physical observations, test chemical was observed to be an organometallic violet colored powder.
In a supporting data from authoritative database, the appearance of test chemical was observed to be an odourless violet coloured powder.
Melting point
Based on the available data from study report,the melting point determination of test chemical was done as per the test guideline OECD Guideline 102 (Melting point / Melting Range). The method followed was according to Capillary/metal block. The test was conducted in replicates and mean melting point was determined to be between of 207.5°C to 211.3°C at 96500 Pa.
Boiling Point
On the basis of available data from study report,the boiling point determination of test chemical was done as per the test guideline OECD Guideline 103 (Boiling point). The method followed was according to Siwoloboff method. The test was conducted in replicates and mean boiling point was determined to be >270°C at 96390 Pa.
Density
Based on the available data from study report, the density of test chemical was determined following OECD guideline 109 and according to the method adapted from ASTM D 854-02. The experiment was conducted by using pycnometer. The mean density of test chemical was determined to be 1.2249 g/cm³ at 20 °C and 972.5 hPa.
Particle size distribution
On the basis of available data from study report,the particle size of test chemical was determined by using OECD guideline 110 and according to Adapted from IS: 2720 (Part 4)–1985 (Reaffirmed 2006). 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
On the basis of available data, Modified Grain method (Mean of Antoine and Modified Grain methods) was used to estimate the vapour pressure of the test chemical using MPBPVP v1.43 of EPI Suite. The vapour pressure of the test chemical was estimated to be 3.487E-10 mmHg (0.0000000465 Pa) at 25 °C.
Partition coefficient
Based on the available data from study report,the partition Coefficient n-octanol/water of test chmeical was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. The sample of test chemical was prepared by adding 10 mg in acetonitrile to prepare 1000 mg/L this was sonicated for 2 mins and filtered through 0.22 μm nylon syringe filter.pH of the resulting solution was 7.4. The analysis was performed at constant recommended conditions such as temperature 25°C (solvent: water) ratio 75:25 at the flow rate of 1 mL/min at 210 nm. The reference substances were chosen according to estimated Pow range of the test substance and generalize calibration graph was prepared. Selected reference substances and test chemical were prepared in acetonitrile with concentration of 400 mg/L. Both were analyzed on HPLC considering the similar conditions. After analyzing on above conditions calibration curve of selected reference substances was prepared to obtain log Pow value. The reference substances were Benzene, Naphthalene, Toluene, Ethyl benzene, Biphenyl, DDT having log Pow value ranging from 2.7 to 5.0 The partition coefficient (log Kow) value of test chemical was determined to be 4.660±0.011 at 25°C. Thus, test chemical was considered to be hydrophobic in nature.
Water solubility
On the basis of available data from study report,the water solubility determination of test chemical was done as per the OECD guideline 105 (Water solubility) and OECD 101 by using spectrophotometric analytical method. The solubility of test chemical in water was determined to be 0.27 mg/L at 25°C. On the basis of this value, test chemical was considered to be slightly soluble in water.
Surface tension
The study does not need to be conducted because water solubility is below 1 mg/l at 20°C.
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 the 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.
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.
Oxidizing properties
The study does not need to be conducted because the organic substance does not contain oxygen or halogen atoms and hence, the classification procedure does not need to be applied.
Stability in organic solvents and identity of relevant degradation products
The test substance is more or less stable in organics solvents because no degradation was observed in hexane, methanol and acetone. Minor degradation was observed in dichloromethane but no major peaks in GC-MS spectra were seen. On the basis of the spectra, the substance test chemical is concluded to be stable in organic solvents
pH
Based on the available data from study report,the pH of test chemical was determined. The study was performed in accordance with OECD Guideline 122 (Determination of pH, Acidity and Alkalinity). The mean pH of the 1% w/v test dispersion was determined with the help of digital pH meter. The mean pH was determined to be 5.94 at 25°C. Thus, test chemical was considered to be acidic in nature.
Dissociation constant
The experimental pKa value for test chemical was determined to be 0.0013 indicating that it has dissociation properties.
Viscosity
The study does not need to be conducted because the substance is a solid.
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