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EC number: 205-371-4 | CAS number: 139-66-2
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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.
Reference
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.
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