Oxacycloheptadec-10-en-2-one

Endpoint summary

Description of key information

Appearance

On the basis of available data from study report,the test chemical was observed to be a clear colourless liquid with musky odor in appearance.

 

Freezing point

Based on the available data from study report,the Freezing point determination of test chemical was done using crushed ice and salt bath. The determination was done on the basis of cooling curve (time vs temperature) obtained when the test chemical was placed in the cooling bath. Crystallization was observed at -11.56 °C. Hence, the freezing point was concluded to be -11.56 °C at 97720 hPa.

 

Boiling Point

On the basis of the available data from study report, the boiling point determination of test chemical was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was determined to be 254°C at 97130 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 IS 4730 : 1994 (Reaffirmed 2010) using glass pyknometer. The mean density of test chemical was determined to be 0.9497 g/cm³ at 20°C and 977.4 hPa.

 

Particle size distribution

In accordance with column 2 of Annex VII of the REACH regulation, testing for this end point is scientifically not necessary and does not need to be conducted since the test chemicalmarketed or used in a non-solid or granular form.

 

Vapour pressure

On the basis of available data in a key study from peer reviewed journal and modelling databases, the vapour pressure of test chemical is estimated to be 0.00298 Pa at temperature 25°C

 

Partition coefficient

Based on the available data in a key study from study report, the partition Coefficient n-octanol/water of test chemical was determined by the High Performance Liquid Chromatographic method. The study was performed according to OECD Guidelines for Testing of Chemicals, Method no. 117 and 92/69/EEC, Method A. 8. Partition coefficient, respectively at a temperature of 23ᵒC. The concentration of the test solution used is 1.0 mg/ml in acetonitrile. Analytical method involve the use of HPLC. The procedure involve the equilibration of the HPLC system, the calibration solution is injected followed by the test chemical solution twice, and the calibration solution again (the appropriate detection wavelength being used in each run). Retention times tR are measured and averaged and the decimal logarithms of the capacity factors k are calculated. The linear regression parameters are also calculated, and therewith, Log Pow is determined from the capacity factor of the test chemical. HPLC equipment (KONTRON AG, Zurich, Switzerland) used in the study comprises of a double-piston pump (mod. 420), an injection valve (RHEODYNE, Cotati, California, USA) with a 20 µl loop, a variable wavelength UV-visible detector (mod. 430) and a data system (mod. 450). Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica stationary phase is used. Mobile phase consists of acetonitrile/water 65:35 (v/v). Acetonitrile which was used as a mobile phase in the study is of HPLC grade (MÄCHLER AG, Reinach, Switzerland). Double distilled water was used in the study. A scanning UV-visible spectrophotometer was used for determining a suitable wavelength for the detection of the test chemical by the HPLC detector. Seven substances have been chosen having log Pow ranging from 0.9 to 5.7. Their UV spectra have been recorded and 260 nm has been chosen as a suitable detection wavelength for the HPLC system. Thiourea is used as an unretained compound for the determination of the dead time t0. Reference substances used in the study are thiourea, aniline, acetophenone, benzophenone, naphthalene, 1,2,4-trichlorobenzene, n-butylbenzene and triphenylamine. A calibration mixture of eight substances have been prepared in methanol so as to give peaks of similar heights on the HPLC chromatogram. The partition coefficient (n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117 & 92/69/EEC, Method A. 8. Partition coefficient). The Log Pow value was determined to be 6.2 at 23ᵒC. On the basis of this value, test chemical is considered to be hydrophobic in nature.

 

Water solubility

Based on the available data from study report, the water solubility determination of test chemical was done by HPLC method. The water solubility was determined to be 0.015 mg/l at 25°C. On the basis of this value, test chemical is considered to be insoluble in water.

 

Surface tension

In accordance with column 2 of Annex VII of the REACH regulation, testing for this end point is scientifically not necessary and does not need to be conducted since the water solubility of the test chemicalis below 1 mg/l at 20°C.

 

Flash point

Based on the available data from experimental study report, the flash point determination of test chemical was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determined to be 166.6°C at 976.5 hPa. Based on criteria mentioned in CLP regulation, the chemical has flash point greater than 60 degree C hence the substance was considered to be not flammable.

 

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

Flash point of test chemical is observed to be 166.6°C at 976.5 hPa. Based on criteria mentioned in CLP regulation the chemical has flash point greater than 60 degree C. This indicates that the test chemical is not flammable.

 

Explosiveness

In accordance with column 2 of Annex VII of the REACH regulation, testing for this end point is scientifically not necessary and 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 contains oxygen or halogen atoms which are chemically bonded only to carbon or hydrogen and hence, the classification procedure does not need to be applied.

 

pH

On the basis of 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 chemical was measured with the help of digital pH meter. The mean pH was determined to be 6.3 at 30°C. Thus, test chemical is considered to be acidic in nature.

 

Viscosity

Based on the available data from study report, the viscosity determination of test chemical was done as per the test guideline OECD Test Guideline 114 (Viscosity of Liquids) using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of test chemical at 20°C and 40°C was determined to be 114.015 mm²/sec & 26.256 mm²/s and Dynamic viscosity of the test chemical was calculated to be 108.28 mPa.S & 6.238 mPa.S at 20°C and 40°C, respectively.

Additional information

Appearance

On the basis of available data from study report,the test chemical was observed to be a clear colourless liquid with musky odor in appearance.

In a supporting study from handbook & peer reviewed journal, the test chemical was observed to be colorless to pale yellow liquid having a strong musky odor.

Additional study from handbook also indicates that the appearance of the test chemical was observed to be as a colorless liquid having a very strong musk odor.

In a supporting study from secondary source, the test chemical was observed to be liquid.

 

Freezing point

Based on the available data from study report,the Freezing point determination of test chemical was done using crushed ice and salt bath. The determination was done on the basis of cooling curve (time vs temperature) obtained when the test chemical was placed in the cooling bath. Crystallization was observed at -11.56 °C. Hence, the freezing point was concluded to be -11.56 °C at 97720 hPa.

 

Boiling Point

On the basis of the available data from study report, the boiling point determination of test chemical was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was determined to be 254°C at 97130 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 IS 4730 : 1994 (Reaffirmed 2010) using glass pyknometer. The mean density of test chemical was determined to be 0.9497 g/cm³ at 20°C and 977.4 hPa.

In a supporting study from authoritative database, the density of test chemical was determined  to be 0.95556 g/cm3 at 20 degree C

Additional study from secondary source indicates that the density of test chemical ranges from 0.953-0.959 g/cm3.

 

Particle size distribution

In accordance with column 2 of Annex VII of the REACH regulation, testing for this end point is scientifically not necessary and does not need to be conducted since the test chemicalmarketed or used in a non-solid or granular form.

 

Vapour pressure

On the basis of available data in a key study from peer reviewed journal and modelling databases, the vapour pressure of test chemical is estimated to be 0.00298 Pa at temperature 25°C

 

Partition coefficient

Based on the available data in a key study from study report, the partition Coefficient n-octanol/water of test chemical was determined by the High Performance Liquid Chromatographic method. The study was performed according to OECD Guidelines for Testing of Chemicals, Method no. 117 and 92/69/EEC, Method A. 8. Partition coefficient, respectively at a temperature of 23ᵒC. The concentration of the test solution used is 1.0 mg/ml in acetonitrile. Analytical method involve the use of HPLC. The procedure involve the equilibration of the HPLC system, the calibration solution is injected followed by the test chemical solution twice, and the calibration solution again (the appropriate detection wavelength being used in each run). Retention times tR are measured and averaged and the decimal logarithms of the capacity factors k are calculated. The linear regression parameters are also calculated, and therewith, Log Pow is determined from the capacity factor of the test chemical. HPLC equipment (KONTRON AG, Zurich, Switzerland) used in the study comprises of a double-piston pump (mod. 420), an injection valve (RHEODYNE, Cotati, California, USA) with a 20 µl loop, a variable wavelength UV-visible detector (mod. 430) and a data system (mod. 450). Reverse phase High Performance Liquid Chromatography on octadecyl-modified silica stationary phase is used. Mobile phase consists of acetonitrile/water 65:35 (v/v). Acetonitrile which was used as a mobile phase in the study is of HPLC grade (MÄCHLER AG, Reinach, Switzerland). Double distilled water was used in the study. A scanning UV-visible spectrophotometer was used for determining a suitable wavelength for the detection of the test chemical by the HPLC detector. Seven substances have been chosen having log Pow ranging from 0.9 to 5.7. Their UV spectra have been recorded and 260 nm has been chosen as a suitable detection wavelength for the HPLC system. Thiourea is used as an unretained compound for the determination of the dead time t0. Reference substances used in the study are thiourea, aniline, acetophenone, benzophenone, naphthalene, 1,2,4-trichlorobenzene, n-butylbenzene and triphenylamine. A calibration mixture of eight substances have been prepared in methanol so as to give peaks of similar heights on the HPLC chromatogram. The partition coefficient (n-octanol/water) of test chemical was determined as per the HPLC method (OECD Guideline-117 & 92/69/EEC, Method A. 8. Partition coefficient). The Log Pow value was determined to be 6.2 at 23ᵒC.

In a supporting study from experimental study report (2018), 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. A test chemical solution was prepared by accurately pipetting 4 microlitre of test chemical and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 7.2. The reference substances were chosen according to estimated Pow range of the test substance and generalized calibration graph was prepared. The reference substances were Butanone, Acetophenone, Benzophenone, 4-Methoxyphenol, Phenol, Benzene, Biphenyl, Methyl benzoate, Benzyl Benzoate, 1,4-Dichlorobenzene, 1,2,4 -Trichlorobenzene, Chlorobenzene, Bromobenzene, 2,3-Dichloroaniline, 4-Acetylpyridine, Acetanilide, 2-Nitrophenol, Nitrobenzene, 2,6-Dichlorobenzonitrile, Diphenylamine, Cinnamyl alcohol, 4 -Methylbenzyl alcohol, Benzyl alcohol, Phenoxyacetic acid, Cinnamic Acid, Dodecanoic acid, Toluene, Ethylbenzene, n-Butylbenzene, Naphthalene, Diphenyl ether, Allyl phenyl ether, DDT ether having Pow value ranging from 0.3 to 6.5. The Log Pow value of the test chemical was determined to be 5.642± 0.003 dimensionless at 25°C.

In an another supporting study from peer reviewed journals, the partition coefficient (log Pow) value of the test chemical was determined to be 6.7 at 23°C.

Additional study from peer reviewed journal indicates that the octanol water partition coefficient (log Pow) value of the test chemical was determined to be 5.51.

Thus, based on the available information, the logPow value of the test chemical ranges from 5.51 to 6.7, respectively. On the basis of this value, test chemical is considered to be hydrophobic in nature.

 

Water solubility

Based on the available data from study report, the water solubility determination of test chemical was done by HPLC method. The water solubility was determined to be 0.015 mg/l at 25°C. On the basis of this value, test chemical is considered to be insoluble in water.

Another study from secondary source also indicates that the test chemical is insoluble in water.

 

Surface tension

In accordance with column 2 of Annex VII of the REACH regulation, testing for this end point is scientifically not necessary and does not need to be conducted since the water solubility of the test chemicalis below 1 mg/l at 20°C.

 

Flash point

Based on the available data from experimental study report, the flash point determination of test chemical was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determined to be 166.6°C at 976.5 hPa. Based on criteria mentioned in CLP regulation, the chemical has flash point greater than 60 degree C hence the substance was considered to be not flammable.

 

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

Flash point of test chemical is observed to be 166.6°C at 976.5 hPa. Based on criteria mentioned in CLP regulation the chemical has flash point greater than 60 degree C. This indicates that the test chemical is not flammable.

 

Explosiveness

In accordance with column 2 of Annex VII of the REACH regulation, testing for this end point is scientifically not necessary and 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 contains oxygen or halogen atoms which are chemically bonded only to carbon or hydrogen and hence, the classification procedure does not need to be applied.

 

pH

On the basis of 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 chemical was measured with the help of digital pH meter. The mean pH was determined to be 6.3 at 30°C. Thus, test chemical is considered to be acidic in nature.

 

Viscosity

Based on the available data from study report, the viscosity determination of test chemical was done as per the test guideline OECD Test Guideline 114 (Viscosity of Liquids) using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of test chemical at 20°C and 40°C was determined to be 114.015 mm²/sec & 26.256 mm²/s and Dynamic viscosity of the test chemical was calculated to be 108.28 mPa.S & 6.238 mPa.S at 20°C and 40°C, respectively.