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Diss Factsheets

Physical & Chemical properties

Endpoint summary

Administrative data

Description of key information

Appearance:

On basis of visual perceptual, test chemical was observed to be white solid crystalline powder in appearance.

Melting point:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of test chemical was predicted. The melting point of test chemical was estimated to be 229.91°C.

Boiling point:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the boiling point of test chemical was predicted. The boiling point of chemical was estimated to be 537.06 ˚C.

Density:

Density of test chemical was determine to be 1.15 g/cm3 at 20°C.

Particle size 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 53 micron.

Vapour pressure:

Modified Grain method was used to estimate the vapour pressure of test chemical using MPBPVP v1.43 of EPI SUITE.

The estimated vapour pressure of test chemical at 25 °C was 2.759 Pa which is equivalent to 0.0207 mm Hg.

Partition coefficient:

The partition coefficient (log Pow) value of the test chemical was determined according to OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method). Radiolabeling was done at the carbon position. The test substance was prepared in deionized water at a nominal concentration of 1,000 mg/L and a specific activity of approximately 1,000,000 dpm/mg. This stock solution was added to two series of test vessels (30-ml Teflonfluorinated ethylene propylene, Oak Ridge–style centrifuge tubes) in a volume of either 0.2 or 2 ml. Each of three buffer solutions (pH 3, 7, and 9) was added to triplicate vessels in each series to create a total aqueous volume of 15 ml. Five milliliters of 1-octanol were then added for a total volume of 20 ml. Each octanol–buffer combination had been previously equilibrated together and separated. The tubes were agitated on a Labquakerocking platform shaker for 1 hr at 24.5°C and then centrifuged (10,620gfor 20 min at approximately 25°C) to separate the two phases. Triplicate aliquots of the organic and aqueous phases in each tube were collected for determination of the test substance concentration by liquid scintillation counting. The Kow was calculated as the ratio of the concentration of the test substance in octanol to that in the aqueous buffer. On the basis of data obtained from peer reviewed journal, the partition coefficient (log Pow) value of the test chemical was determined to be 0.16 at 24.5°C and pH 7.0, respectively. Based on this value, test chemical can be considered to be hydrophilic in nature.

Water solubility:

WSKOW v1.42 was used to estimate the water solubility of test chemical. The estimated water solubility of test chemical at 25 ° C was 10300 mg/l.

Based on the estimated value, test chemical was consider to be very soluble in water.

Surface tension:

The study does not need to be conducted because surface activity is not a desired property of the material.

Flash point:

The study does not need to be conducted because decomposition occurred during the melting point study.

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 the 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 to be non-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.

Oxidising properties:

The study does not need to be conducted because the organic substance contains oxygen or halogens atoms which are chemically bonded only to carbon or hydrogen and hence, the classification procedure does not need to be applied.

Additional information

Appearance:

On basis of visual perceptual, test chemical was observed to be white solid crystalline powder in appearance.

On the basis of data obtain from various handbooks and authoritative database, test chemical physically observed to be a white crystalline solid.

Principle of this study was to observe the physical state of test chemical. Based on the data obtain from handbook, the test chemical was observed to be white solid hexagonal tablets, odorless that develops a pyridine odor on standing.

On the basis of data obtain from the secondary sources, test chemical was observed to be colourless solid.

Melting point:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the melting point of test chemical was predicted. The melting point of test chemical was estimated to be 229.91°C.

Based on the data obtain from the authoritative database and reviewed articles, the test chemical does not have melting point as it decomposes without melting.

Boiling point:

Based on the prediction done using the EPI Suite MPVPBP V1.43, the boiling point of test chemical was predicted. The boiling point of chemical was estimated to be 537.06 ˚C.

The study does not need to be conducted because chemical change occured during melting point study.

Density:

Density of test chemical was determine to be 1.15 g/cm3 at 20°C.

Particle size 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 53 micron.

Vapour pressure:

Modified Grain method was used to estimate the vapour pressure of test chemical using MPBPVP v1.43 of EPI SUITE.

The estimated vapour pressure of test chemical at 25 °C was 2.759 Pa which is equivalent to 0.0207 mm Hg.

Partition coefficient:

Summarized result for the determination of partition coefficient of test chemical were studied and mention as below:

 

The partition coefficient (log Pow) value of the test chemical was determined according to OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method). Radiolabeling was done at the carbon position. The test substance was prepared in deionized water at a nominal concentration of 1,000 mg/L and a specific activity of approximately 1,000,000 dpm/mg. This stock solution was added to two series of test vessels (30-ml Teflonfluorinated ethylene propylene, Oak Ridge–style centrifuge tubes) in a volume of either 0.2 or 2 ml. Each of three buffer solutions (pH 3, 7, and 9) was added to triplicate vessels in each series to create a total aqueous volume of 15 ml. Five milliliters of 1-octanol were then added for a total volume of 20 ml. Each octanol–buffer combination had been previously equilibrated together and separated. The tubes were agitated on a Labquakerocking platform shaker for 1 hr at 24.5°C and then centrifuged (10,620gfor 20 min at approximately 25°C) to separate the two phases. Triplicate aliquots of the organic and aqueous phases in each tube were collected for determination of the test substance concentration by liquid scintillation counting. The Kow was calculated as the ratio of the concentration of the test substance in octanol to that in the aqueous buffer. On the basis of data obtained from peer reviewed journal, the partition coefficient (log Pow) value of the test chemical was determined to be 0.16 at 24.5°C and pH 7.0, respectively. Based on this value, test chemical can be considered to be hydrophilic in nature.

 

From another study, the partition coefficient (log Pow) value of the test chemical was estimated to be 0.4. Based on the estimated value, test chemical can be considered to be hydrophilic in nature.

Thus based on the above studies, test chemical was consider to be hydrophilic in nature.

Water solubility:

Summarized result for the observation of water solubility of test chemical.

WSKOW v1.42 was used to estimate the water solubility of test chemical. The estimated water solubility of test chemical at 25 ° C was 10300 mg/l.

Based on the estimated value, test chemical was consider to be very soluble in water.

Based on the data obtained from handbook source, articles, secondary source and authoritative databases, test chemical was observed to be soluble in water.

Surface tension:

The study does not need to be conducted because surface activity is not a desired property of the material.

Flash point:

The study does not need to be conducted because decomposition occurred during the melting point study.

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 the 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 to be non-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.

Oxidising properties:

The study does not need to be conducted because the organic substance contains oxygen or halogens atoms which are chemically bonded only to carbon or hydrogen and hence, the classification procedure does not need to be applied.