Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride

Endpoint summary

Description of key information

Appearance;

On the basis of physical observation ,the chemical Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride was transparent orangish yellow colored liquid in appearance.

Other supporting studies from various reliable sources such as authoritative database and review article suggests that the chemical wasLight yellow to off-white colored liquid having Characteristic silane odor.

Freezing point:

Tthe 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 item was placed in the cooling bath. The mean freezing point was determined to be -14.4°C at 975.9 hPa.

As per the available data for freezing point from laboratory report, the freezing point value determined to be -14.4 degree C at 975.9 hpa. As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of freezing point as -14.4 degree C at 975.9 hpa thus considered as key study for the chemical safety assessment.

Boiling point:

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 103.6°C at 973.6 hPa.

Density:

the study does not need to be conducted because the substance is marketed or used in a non solid or granular form

Particle Size Distribution:

In accordance with REACH Chapter R.7A Endpoint Specific Guidance, specifically R.7.1.14.1 Information requirements on granulometry, the granulometry study does not need to be conducted as the test substance, (3-(Trimethoxysilyl)propyl)dimethyloctadecylammonium chloride is marketed or used in a non solid or granular form.The test substance, (3-(Trimethoxysilyl)propyl)dimethyloctadecylammonium chloride is a light yellow to off white colored liquid at room temperature and as such this study is not technically feasible.Hence this endpoint was considered for waiver.

Vapour pressure

Authorative sources indicate that the vapour pressure of test substance was determined to be 5.8 x10-14 mm Hg = 0.0000000000077 Pascal at 25 deg C

It is reported as 0.000000001 Pa for the chemical safety assessment due to the limitation in the field.

Partition Coefficient:

KOWWIN v 1.68 was used to estimate the octanol water partition coefficient of 3-(Trimethoxysilyl)propyl dimethyl octadecyl ammonium chloride.

The estimated logPow of 3-(Trimethoxysilyl)propyl dimethyl octadecyl ammonium chloride was 4.90.

This indicates that 3-(Trimethoxysilyl)propyl dimethyl octadecyl ammonium chloride is hydrophobic in nature, which is also supported by its low solubility in water.

Water Solubility:

The study need not be conducted since the test chemical is hydrolytically unstable in water at pH 4,7, 9 (half live less than 12 hours)

In the preliminary water solubility study, 0.1 g of Dimethyloctadecyl [3-(trimethoxysilyl) propyl] ammonium chloride is soluble in 2 ml of water. Hence, Dimethyloctadecyl [3-(trimethoxysilyl) propyl] ammonium chloride is predicted to be highly soluble. But in case of confirmatory study, precipitate formation was observed for 48 and even in 72 hrs. The spectra recorded for 48th hour stirring shows that the lambda max shifts from 204 nm (absorbance maxima for stock solution) to 194 nm. Hence, according to spectrometric study, it can be proved that the CAS no. 27668-52-6 is highly soluble but unstable in water.

Hence this endpoint was considered for waiver.

Surface tension:

In accordance with column 2 of Annex VII of the REACH regulation, If the water solubility is below 1mg/l at 20°C the test does not need to be conducted. For the 3-(Trimethoxysilyl)propyldimethyloctadecylammonium water solubility was estimated to be 0.0012611 mg/l. Hence this study was considered for waiver.

Flash point:

Various studies for the 3-(Trimethoxysilyl)propyldimethyloctadecylammonium (27668-52-6) were reviewed to summarize the following information:

The flash point determination of Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No.27668-52-6)was done following closed cup method using Abels flash point apparatus. The test was conducted in replicates and mean flash point was found to be 33°C at 972.9hPa.

Flash point of test substance Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride was determined to be 15 degree C from authoritative database.

As per the available data for flash point from laboratory report and databases, the flash point value determined was in range from 15 degree C to 33 degree C. As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of flash point as 33 °C at 972.9 hPa within the range thus considered as key study for the chemical safety assessment. Also based on criteria mentioned in CLP regulation the chemical has flash point <than 60 degree C hence the substance Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride (CAS No. 27668-52-6) was considered to be flammable.

Auto Flammability:

N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chloride did not catch fire on being exposed to air at room temperature of 27°Cpressure of 966 hPa. This indicates that N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chlorideis not auto-flammable.

Flammability:

Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride 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 Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride was considered non-flammable for chemical safety assessment.

Explosiveness:

In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted since there are no chemical groups associated with explosive properties present in the molecule of (3-(Trimethoxysilyl)propyl)dimethyloctadecylammonium chloride. Thus, the chemical is likely to be "Non explosive". Hence this end point was considered for waiver.

Oxidising Properties:

In accordance with column 2 of REACH annex VII the substances that fall into any of the flammable classifications should not be tested for oxidising potential. Since the test chemical,(3-(Trimethoxysilyl)propyl)dimethyloctadecylammonium chloride has a flash point less than 60deg C, and was classified under Flammable Liquid Category 3. Therefore this property is considered for waiver.

pH

Various studies for the 3-(Trimethoxysilyl)propyldimethyloctadecylammonium (27668-52-6) were reviewed to summarize the following information:

The pH determination of test item Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was done following OECD guideline 122. pH of 1% w/v solution was measured with the help of pH meter and it was observed to be 4.59at 30 °C.

The pH determination of test item Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was observed from authoritative database(Pub chem. and HSDB). pH of 5% aqueous solution of Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was observed to be 5.3 to 6.9 at 20 deg C (5% aqueous); 4.7 (5% aqueous).

As per the available data for pH from laboratory report and databases, the pH value determined to 4.59at 30 °C. As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of pH as 4.59 at 30 °C thus considered as key study for the chemical safety assessment.Based on the result the Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was considered to be acidic in nature.

Viscosity:

The viscosity determination of test substance Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride was done as per the test guideline OECD 114 using Redwood Viscometer No. 1.Dynamic viscosity (calculated) of Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride at 20 degree C and 40 degree C is 61.81mPa.S and 19.87 mPa.S , respectively.

Additional information

Appearance;

On the basis of physical observation ,the chemical Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride was transparent orangish yellow colored liquid in appearance.

Other supporting studies from various reliable sources such as authoritative database and review article suggests that the chemical wasLight yellow to off-white colored liquid having Characteristic silane odor.

Freezing point:

Tthe 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 item was placed in the cooling bath. The mean freezing point was determined to be -14.4°C at 975.9 hPa.

As per the available data for freezing point from laboratory report, the freezing point value determined to be -14.4 degree C at 975.9 hpa. As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of freezing point as -14.4 degree C at 975.9 hpa thus considered as key study for the chemical safety assessment.

Boiling point:

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 103.6°C at 973.6 hPa.

Density:

The density of test chemical was determined following OECD Guideline 109 and according to the according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)] using glass pyknometer. The mean density of the test item was found to be 0.9145 g/cm³ at 20.2°C and 971.5 hPa..

Other supporting study from reliable source suggests that the density of chemicalwas reported to be 0.89 g/cm3 at 25 degree C.

As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of density as 0.9145 g/cm3 at 20.2 degree C thus considered as key study for the chemical safety assessment.

Particle Size Distribution:

the study does not need to be conducted because the substance is marketed or used in a non solid or granular form

Vapour pressure

Authorative sources indicate that the vapour pressure of test substance was determined to be 5.8 x10-14 mm Hg = 0.0000000000077 Pascal at 25 deg C

It is reported as 0.000000001 Pa for the chemical safety assessment due to the limitation in the field.

Partition Coefficient:

KOWWIN v 1.68 was used to estimate the octanol water partition coefficient of 3-(Trimethoxysilyl)propyl dimethyl octadecyl ammonium chloride.

The estimated logPow of 3-(Trimethoxysilyl)propyl dimethyl octadecyl ammonium chloride was 4.90.

This indicates that 3-(Trimethoxysilyl)propyl dimethyl octadecyl ammonium chloride is hydrophobic in nature, which is also supported by its low solubility in water.

Water Solubility:

The study need not be conducted since the test chemical is hydrolytically unstable in water at pH 4,7, 9 (half live less than 12 hours)

In the preliminary water solubility study, 0.1 g of Dimethyloctadecyl [3-(trimethoxysilyl) propyl] ammonium chloride is soluble in 2 ml of water. Hence, Dimethyloctadecyl [3-(trimethoxysilyl) propyl] ammonium chloride is predicted to be highly soluble. But in case of confirmatory study, precipitate formation was observed for 48 and even in 72 hrs. The spectra recorded for 48th hour stirring shows that the lambda max shifts from 204 nm (absorbance maxima for stock solution) to 194 nm. Hence, according to spectrometric study, it can be proved that the CAS no. 27668-52-6 is highly soluble but unstable in water.

Hence this endpoint was considered for waiver.

Surface tension:

In accordance with column 2 of Annex VII of the REACH regulation, If the water solubility is below 1mg/l at 20°C the test does not need to be conducted. For the 3-(Trimethoxysilyl)propyldimethyloctadecylammonium water solubility was estimated to be 0.0012611 mg/l. Hence this study was considered for waiver.

Flash point:

Various studies for the 3-(Trimethoxysilyl)propyldimethyloctadecylammonium (27668-52-6) were reviewed to summarize the following information:

The flash point determination of Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No.27668-52-6)was done following closed cup method using Abels flash point apparatus. The test was conducted in replicates and mean flash point was found to be 33°C at 972.9hPa.

Flash point of test substance Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride was determined to be 15 degree C from authoritative database.

As per the available data for flash point from laboratory report and databases, the flash point value determined was in range from 15 degree C to 33 degree C. As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of flash point as 33 °C at 972.9 hPa within the range thus considered as key study for the chemical safety assessment. Also based on criteria mentioned in CLP regulation the chemical has flash point <than 60 degree C hence the substance Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride (CAS No. 27668-52-6) was considered to be flammable.

Auto Flammability:

N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chloride did not catch fire on being exposed to air at room temperature of 27°Cpressure of 966 hPa. This indicates that N,N-dimethyl-N-[3-(trimethoxysilyl)propyl]octadecan-1-aminium chlorideis not auto-flammable.

Flammability:

Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride 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 Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Dimethyloctadecyl[3 (trimethoxysilyl)propyl]ammonium chloride was considered non-flammable for chemical safety assessment.

Explosiveness:

In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted since there are no chemical groups associated with explosive properties present in the molecule of (3-(Trimethoxysilyl)propyl)dimethyloctadecylammonium chloride. Thus, the chemical is likely to be "Non explosive". Hence this end point was considered for waiver.

Oxidising Properties:

In accordance with column 2 of REACH annex VII the substances that fall into any of the flammable classifications should not be tested for oxidising potential. Since the test chemical,(3-(Trimethoxysilyl)propyl)dimethyloctadecylammonium chloride has a flash point less than 60deg C, and was classified under Flammable Liquid Category 3. Therefore this property is considered for waiver.

pH

Various studies for the 3-(Trimethoxysilyl)propyldimethyloctadecylammonium (27668-52-6) were reviewed to summarize the following information:

The pH determination of test item Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was done following OECD guideline 122. pH of 1% w/v solution was measured with the help of pH meter and it was observed to be 4.59at 30 °C.

The pH determination of test item Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was observed from authoritative database(Pub chem. and HSDB). pH of 5% aqueous solution of Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was observed to be 5.3 to 6.9 at 20 deg C (5% aqueous); 4.7 (5% aqueous).

As per the available data for pH from laboratory report and databases, the pH value determined to 4.59at 30 °C. As the data from lab has K1 reliability and the test was performed using OECD guidelines which has the value of pH as 4.59 at 30 °C thus considered as key study for the chemical safety assessment.Based on the result the Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride (CAS No 27668-52-6) was considered to be acidic in nature.

Viscosity:

The viscosity determination of test substance Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride was done as per the test guideline OECD 114 using Redwood Viscometer No. 1.Dynamic viscosity (calculated) of Dimethyloctadecyl[3-(trimethoxysilyl)propyl]ammonium chloride at 20 degree C and 40 degree C is 61.81mPa.S and 19.87 mPa.S , respectively.