Diphenyl sulphide

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Data is from peer reviewed journal

Justification for type of information:

Data is from peer reviewed journal

Qualifier:

according to guideline

Guideline:

OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)

Principles of method if other than guideline:

Determination of octanol water partition coefficient of the test substance Diphenyl sulphide. The study was performed according to OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method).

GLP compliance:

not specified

Type of method:

slow-stirring method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

- Name of test material (IUPAC name): Diphenyl sulphide
- Common name: Phenyl sulfide, (phenylsulfanyl)benzene
- Molecular formula:C12H10S
- Molecular weight:186.277 g/mol
- Smiles : c1(Sc2ccccc2)ccccc1
- InChI : 1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
- Substance Type: Organic
- Physical State: Liquid

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

4.63

Temp.:

20 °C

Remarks on result:

other: LogKow = 4.63 ± 0.02

Details on results:

The logKow of test chemical Diphenyl sulphide was determined to be 4.63 ± 0.02 at 20°C.

Conclusions:

The partition coefficient (log Pow) value of the substance Diphenyl sulphide was determined to be 4.63 ± 0.02 at 20°C.

Executive summary:

Determination of octanol water partition coefficient of the test substance Diphenyl sulphide. The study was performed according toOECD 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 at20°C.Thus,on the basis of experimental value, chemical Diphenyl sulphide can be considered to be hydrophobic in nature.

Description of key information

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.

Key value for chemical safety assessment

Log Kow (Log Pow):

4.63

at the temperature of:

20 °C

Additional information

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.