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EC number: 205-371-4 | CAS number: 139-66-2
Endpoint summary
Administrative data
Description of key information
Appearance/physical state/colour
On the basis of physical observation, the test substance Diphenyl sulphide (CAS No. 139-66-2) was observed to be a clear colourless organic liquid.
Melting point/freezing point
The Freezing point of diphenyl sulphide (CAS No. 139-66-2) was determined with crushed ice-salt cooling bath and it was determine to be < -17.4 °C at 976.6 hPa.
Boiling point
The boiling point determination of Diphenyl sulphide (CAS No. 139-66-2) was done following OECD Guideline 103 and according to the method of Siwoloboff. The test was conducted in replicates and mean boiling point was determine to be greater than 250°C at 978.5hPa.
Density
The mean density of test item Diphenyl sulphide (CAS No. 139-66-2) was determined following OECD Guideline 109 and according to the method IS 4730: 1994 (Reaffirmed 2010)–Method for Determination of Density of Liquids (First Revision) using glass pyknometer. The mean density of the test item was determine to be 1.104 g/cm3 at 20 °C and 974.6 hPa.
Particle size distribution (Granulometry)
In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted because the substance is marketed or used in a non-solid form. The chemical Diphenyl sulphide is a liquid and hence this endpoint was considered for waiver.
Vapour Pressure
The vapor pressure of Diphenyl sulphide was estimated to be 0.322 Pa (0.00241 mm Hg) at 25 deg C.
Partition coefficient
Based on the available data from peer reviewed journal, octanol water partition coefficient (log Pow) value of the test substance Diphenyl sulphide was determined according to OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method). Initial solution of each compound was prepared at two different concentrations and each concentration was prepared in triplicate, to validate the accuracy of the experiment. Water,n-octanol and the test substance were equilibrated in a thermostated stirred reactor. The volume ratio of organic phase to aqueous phase was 10:20 mL. Exchange between the phases was accelerated by stirring. After equilibrium was achieved, the extraction of the water phase with the petroleum ether and preconcentration of the extract using rotation evaporator were employed, due to low concentrations of hydrophobic test substances in the water phase. Then the concentrations of the test substance in the two phases were determined by HPLC method at 20°C using a mobile phase consisting of methanol and 0.5% ethanoic acid in water. An Agilent 1200 Series HPLC was used in the experiment (Agilent 1200 series diode array detector, Agilent Rx-C18 column, 5lm, 250х4.6 mm inner diameter, i.d.). Dead time (t0) was determined under isocratic elution with water/methanol at a volume ratio of 75:25 using sodium nitrate as the unretained compound at 210 nm. The injection volume was 10.0lL and the flow rate was 1.0 mL/min. Then logKow was calculated according to the equilibrium concentration of the test substance inn-octanol and water phases. The partition coefficient (log Pow) value of the substance Diphenyl sulphide was determined to be 4.63 ± 0.02 at 20°C.
Water solubility
The substance Diphenyl sulphide (CAS No. 139-66-2) was determined to be less than 0.01 mg/L so it concluded that chemical is insoluble in water.
Surface tension
In accordance with Column 2 of REACH Annex VII, this end point was considered for waiver since surface activity was not a desired property of Diphenyl sulphide (CAS No. 139-66-2).
Flash point
The flash point determination of Diphenyl sulphide (CAS No. 139-66-2) was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determine to be 121.6 °C at 976.6hPa.
Auto flammability
The substance Diphenyl sulphide (CAS No. 139-66-2) is not auto-flammable.
Flammability
The substance Diphenyl sulphide (CAS No. 139-66-2) 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 Diphenyl sulphide is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Diphenyl sulphide (CAS No. 139-66-2) 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 because there are no chemical groups associated with explosive properties present in the molecule of Diphenyl sulphide (CAS No. 139-66-2). Thus, this end point was considered for waiver and hence the chemical is considered to be "non explosive" for the purpose of chemical safety assessment.
Oxidising properties
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied.
Stability in organic solvents and identity of relevant degradation products:
The study does not need to be conducted because the stability of the substance is not considered to be critical.
pH
The pH determination of test item Diphenyl sulphide (CAS No. 139-66-2) was done following OECD guideline 122. pH of 1% w/v aqueous solution was measured with the help of pH meter and it was observed to be 8.27 at 32°C.
Dissociation constant:
The study does not need to be conducted because the substance has no ionic structure.
Viscosity
Kinematic viscosity (experimental) of Diphenyl sulphide CAS No. 139-66-2 at 20 °C and 40 °C is 19.43 mm2/sec and 16.71 mm2/sec , respectively.
Dynamic viscosity (calculated) of Diphenyl sulphide CAS No. 139-66-2 at 20 °C and 40 °C is 21.45 mPa.S and 18.44 mPa.S mPa.S, respectively.
Additional information
Appearance/physical state/colour
On the basis of physical observation, the test substance Diphenyl sulphide (CAS No. 139-66-2) was observed to be a clear colourless organic liquid.
Other supporting study from reliable handbook such as Sax (2012) also suggests that the chemical Diphenyl sulphide was determined to be colourless organic liquid with almost no odour.
Melting point/freezing point
The Freezing point determination of test item diphenyl sulphide (CAS No. 139-66-2) was done using crushed ice-salt cooling 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. No freezing was observed up to -17.4°C.Hence, the freezing point was inferred to be <-17.4°C at 976.6 hPa.
Based on the data from other supporting studies from various reliable sources such as handbooks [SAX (2012) and Merck Index (2015)], also suggests that, the freezing point of diphenyl sulphide was determine to be in the range of -25.9˚C to -40˚Cwhich is also in the range of key study value.
As the data from experimental study has K1 reliability which has the value of melting point as <-17.4°C at 976.6 hPa., thus considered as key study for the purpose of chemical safety assessment.
Boiling point
The boiling point determination of test item Diphenyl sulphide(CAS No. 139-66-2) was done as per the test guideline OECD 103. The method followed was according to Siwoloboff. The mean boiling point was determine to be greater than 250°C at 978.5 hPa.
Other supporting studies from various reliable sources such as handbooks [Merck Index (2015)], authoritative database (SRC Physprop database; 2016) and from predictive model (EPI Suite; 2017) also suggests that, the boiling point of diphenyl sulphide was found to be in the range of 295 to 298.21 deg C.
As the data from experimental study has K1 reliability and the test was performed using OECD guideline which has the value of boiling point as 250 degC at 978.5 hPa, thus considered as key study for the purpose of chemical safety assessment.
Density
The density of test item Diphenyl sulphide (CAS No.139-66-2) was determined following OECD guideline 109 and according to the Indian standard method for determination of density of liquids [IS 4730:1994 (Reaffirmed 2010)]. The mean density of the test item was determine to be 1.104 g/cm3 at 20oC and 974.6 hPa.
Based on the data from an authoritative database such as IFA GESTIS (2017); the density of test substance Diphenyl sulphide (CAS No. 139-66-2) was determined to be 1.11 g/cm3 at 20 degC.
As the data from experimental study has K1 reliability and the test was performed using OECD guideline which has the value of density as 1.104 g/cm3 at 20degC and 974.6 hPa, thus considered as key study for the purpose of chemical safety assessment.
Particle size distribution (Granulometry)
In accordance with column 2 of Annex VII of the REACH regulation, the study does not need to be conducted because the substance is marketed or used in a non solid form. The chemical Diphenyl sulphide is a liquid and hence this endpoint was considered for waiver.
Vapour Pressure
The Modified Grain method was used to estimate the vapour pressure of Diphenyl sulphide using MPBPVP v1.43 Program of EPI SUITE. The vapor pressure of Diphenyl sulphide (CAS No. 139-66-2) was estimated to be 0.322 Pa (0.00241 mm Hg) at 25 deg C.
Partition coefficient
Based on the available data in a key study from peer reviewed journal, octanol water partition coefficient (log Pow) value of the test substance Diphenyl sulphide was determined according to OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method). Initial solution of each compound was prepared at two different concentrations and each concentration was prepared in triplicate, to validate the accuracy of the experiment. Water,n-octanol and the test substance were equilibrated in a thermostated stirred reactor. The volume ratio of organic phase to aqueous phase was 10:20 mL. Exchange between the phases was accelerated by stirring. After equilibrium was achieved, the extraction of the water phase with the petroleum ether and preconcentration of the extract using rotation evaporator were employed, due to low concentrations of hydrophobic test substances in the water phase. Then the concentrations of the test substance in the two phases were determined by HPLC method at 20°C using a mobile phase consisting of methanol and 0.5% ethanoic acid in water. An Agilent 1200 Series HPLC was used in the experiment (Agilent 1200 series diode array detector, Agilent Rx-C18 column, 5lm, 250х4.6 mm inner diameter, i.d.). Dead time (t0) was determined under isocratic elution with water/methanol at a volume ratio of 75:25 using sodium nitrate as the unretained compound at 210 nm. The injection volume was 10.0lL and the flow rate was 1.0 mL/min. Then logKow was calculated according to the equilibrium concentration of the test substance inn-octanol and water phases. The partition coefficient (log Pow) value of the substance Diphenyl sulphide was determined to be 4.63 ± 0.02 at 20°C.
In a supporting study from peer reviewed journals, hand book and authoritative databases,the partition coefficient (log Pow) value of the substance Diphenyl sulphide was determined to be 4.45.
Additional study from peer reviewed journal indicates that the octanol water partition coefficient (log Pow) value of the substance Diphenyl sulphide was estimated to be 4.38.
Thus, based on the available information, the logPow valueof the test substance Diphenyl sulphide ranges from 4.38 to 4.63, respectively. On the basis of this experimental and estimated value, chemical Diphenyl sulphide be considered to behydrophobicin nature.
Water solubility
Based on the data from reliable sources such as handbook (SAX ; 2012 ) and an authoritative database (IFA GESTIS ; 2017); solubility of substance Diphenyl sulphide (CAS No. 139-66-2) was determined to be less than 0.01 mg/L so it concluded that chemical is insoluble in water.
Surface tension
In accordance with Column 2 of REACH Annex VII, this end point was considered for waiver since surface activity was not a desired property of Diphenyl sulphide (CAS No. 139-66-2).
Flash point
The flash point determination of Diphenyl sulphide (CAS No. 139-66-2) was done following closed cup method using Pensky-Martens flash point apparatus. The test was conducted in replicates and mean flash point was determine to be 121.6°C at 976.6hPa.
Other supporting study from an authoritative database suh as IFA GESTIS (2017) also suggests, the flash point of Diphenyl sulphide to be >110 degree C.
As the data from experimental study has K1 reliability and the test was performed using standard method which has the value of flash point as 121.6 degree C at 976.6hPa, thus considered as key study for the chemical safety assessment. Therefore, based on the flash point value and according to CLP regulation the chemical Diphenyl sulphide (CAS No. 139-66-2) was considered to be non-flammable as the flash point value is > 60 degree C.
Auto flammability
The substance Diphenyl sulphide did not catch fire on being exposed to air at room temperature of 27°C and atmospheric pressure of 966 hPa. This indicates that Diphenyl sulphide is not auto-flammable.
Flammability
The substance Diphenyl sulphide (CAS No. 139-66-2) 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 Diphenyl sulphide is not flammable at high temperature. However since such high temperatures are not found under normal circumstances of transportation and use, thus Diphenyl sulphide (CAS No. 139-66-2) 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 because there are no chemical groups associated with explosive properties present in the molecule of Diphenyl sulphide (CAS No. 139-66-2). Thus, this end point was considered for waiver and hence the chemical is considered to be "non explosive" for the purpose of chemical safety assessment.
Oxidising properties
The study does not need to be conducted because there are no chemical groups present in the molecule which are associated with oxidising properties and hence, the classification procedure does not need to be applied.
Stability in organic solvents and identity of relevant degradation products:
The study does not need to be conducted because the stability of the substance is not considered to be critical.
pH
The pH determination of test item Diphenyl sulphide(CAS No. 139-66-2) was done as per the test guideline OECD 122. The pH of the test solution was determined with the help of digital pH meter. The pH was determine to be 8.27 at 32°C.This value indicates that the substance Diphenyl sulphide (CAS No. 139-66-2) is basic in nature.
Dissociation constant:
The study does not need to be conducted because the substance has no ionic structure.
Viscosity
The viscosity determination of Test item Diphenyl sulphide (CAS No. 139-66-2) was done as per the test guideline OECD 114 using Redwood Viscometer No. 1. Kinematic viscosity (experimental) of test item at 200C and 400C is 19.43 mm2/sec and 16.71.mm2/sec, respectively. Dynamic viscosity (calculated) of Test item at 20 °C and 40 °C is 21.45 mPa.S and 18.44 mPa.S, respectively.
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