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EC number: 442-480-8 | CAS number: 182893-11-4
- 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
- Study period:
- 28 November 2001- 29 May 2002
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 0.27
- Temp.:
- 24.5 °C
- Remarks on result:
- other: Minor component 1 (peak 1)
- Type:
- log Pow
- Partition coefficient:
- 0.85
- Temp.:
- 24.5 °C
- Remarks on result:
- other: Minor component 2 (peak 2)
- Type:
- log Pow
- Partition coefficient:
- 1.6
- Temp.:
- 24.5 °C
- Remarks on result:
- other: Major component (peak 3)
- Type:
- log Pow
- Partition coefficient:
- 2.1
- Temp.:
- 24.5 °C
- Remarks on result:
- other: Minor component 3 (peak 4)
- Type:
- log Pow
- Partition coefficient:
- 3.2
- Temp.:
- 24.5 °C
- Remarks on result:
- other: Minor component 4 (peak 5)
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Temp.:
- 24.5 °C
- Remarks on result:
- other: Minor component 5 (peak 6)
- Details on results:
- RESULTS/CALCULATION METHOD
From the structural formula , the log Pow was calculated to be -0.95,0.22, 0.75 and 2.20 (Pow = 0.11, 1.66,5.62 and 158), using the Rekker calculation method.
RESULTS/HPLC METHOD
The chromatograms of the preliminary test showed a single peak and no test substance peaks with a retention time larger than 2,4-DDT.
Using 50/50 (v/v) methanol/Milli-Q water as the mobile phase, a 100 RP-18 column and a spectrophotometric detector set to read the absorbance at 210 nm, one large and five small test substance peaks were observed in the chromatograms of the 1099.4 mg/l test solution which were recorded for 110 minutes. The temperature of the mobile phase was 24.5 ± 1.0°C during the test. It was assumed that the large peak derives from the major component of the test substance whereas the small peaks derive from minor components in of the test substance.
The t0 (the retention time of the unretarded component) was determined to be 1.104 minutes as a mean value of both measurements (i.e. 1.104 and 1.104 minutes). The calculations were performed using not-rounded values. Therefore, some differences might be observed when re-calculating the k' values, the log k' values, the log Pow values and the Pow values.
The results of the Calculation method and the HPLC method are not in agreement. Since the HPLC method is a more accurate method than the Calculation method, the result of the HPLC method is reported as the partition coefficient (n-octanol/water), Pow. - Conclusions:
- The log Pow value for the major component in the test substance is 1.6 at 24.5 ± 1.0°C. The log Pow values for five minor components are 0.27, 0.85, 2.1, 3.2 and 3.4 at 24.5 ± 1.0°C.
In this test, the major component has a log Pow of 1.6, which is in accordance with literature data indicating that the main component by weight, dimethylphthalate, has a log Pow of 1.6 (Ellington and Floyd, USEPA/600/S-96/001, Sept. 1996).
According to literature, the component 3-methyl-2-butanone has a log Pow of 0.84 (Hansch, C et al,1995). - Executive summary:
The determination of the partition coefficient (n-octanol/water) was based on the following guidelines:
OECD Guidelines for Testing of Chemicals, Guideline No. 117: "Partition coefficient (n-octanol/ water) High Performance Liquid Chromatography (HPLC) method" (adopted March 30, 1989).
EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: "Partition coefficient", EEC Publication no. L383, December 1992.
Since the substance is a mixture of compounds, the HPLC method was chosen for the determination of the partition coefficient (n-octanol/water). The Rekker calculation method was also performed.
Rekker calculation method
From the structural formula, the log Pow was calculated to be -0.95,0.22, 0.75 and 2.20 (Pow = 0.11, 1.66, 5.62 and 158).
HPLC method
The chromatograms of the preliminary test showed a single peak and no test substance peaks with a retention time larger than 2,4-DDT. Using 50/50 (vlv) methanol/Milli-Q water as the mobile phase, a 125 mm LiChrospher 100 RP-18 column (Merck) and a spectrophotometric detector set to read the absorbance at 210 nm, one large and five small test substance peaks were observed in the HPLC chromatograms. The large peak probably derives from the major component and the small peaks probably derive from minor components.
The corresponding Pow and log Pow values are:
Major component: Pow = 3.60 X 10 (log Pow = 1.6)
Minor component 1: Pow =1.84 (log Pow =0.27)
Minor component 2: Pow =7.06 (log Pow =0.85)
Minor component 3: Pow = 1.36 x 10^2 (log Pow = 2.1 )
Minor component 4: Pow = 1.65 X 10^3 (log Pow = 3.2)
Minor component 5: Pow = 2.47 X 10^3 (log Pow = 3.4)
The temperature of the mobile phase was 24.5 ± 1.0°C during the test.
Conclusion
The results of the Calculation method and the HPLC method are not in agreement. Since the HPLC method is a more accurate method than the Calculation method, the result of the HPLC method is reported as the partition coefficient (n-octanol/water), Pow. The log Pow value for the major component is 1.6 at 24.5 ± 1.0°C. The log Pow values for five minor components 0.27, 0.85, 2.1, 3.2 and 3.4 at 24.5 ± 1.0°C.
In this test, the major component has a log Pow of 1.6, which is in accordance with literature data indicating that the main component by weight, dimethylphthalate, has a log Pow of 1.6 (Ellington and Floyd, USEPA/600/S-96/001, Sept. 1996).
According to literature, the component 3-methyl-2-butanone has a log Pow of 0.84 (Hansch, C et al,1995).
Reference
Description of key information
From the structural formula, the log Pow was calculated to be -0.95,0.22, 0.75 and 2.20 (Pow = 0.11, 1.66, 5.62 and 158).
The results of the Calculation method and the HPLC method are not in agreement.
Since the HPLC method is a more accurate
method than the Calculation method, the result of the HPLC method is
reported as the partition coefficient (n-octanol/water), Pow. The log
Pow value for the major component is 1.6 at 24.5 ± 1.0°C. The log Pow
values for five minor components 0.27, 0.85, 2.1, 3.2 and 3.4 at 24.5 ±
1.0°C.
In this test, the major component has a log Pow of 1.6, which is in
accordance with literature data indicating that the main component by
weight, dimethylphthalate, has a log Pow of 1.6 (Ellington and Floyd,
USEPA/600/S-96/001, Sept. 1996).
According to literature, the component 3-methyl-2-butanone has a log Pow
of 0.84 (Hansch, C et al,1995).
EPIwin calculations for 1,2-dimethylpropylidene dihydroperoxide (monomer) CAS 13921-99-8 and Dimethyl 1,2-benzenedicarboxylate (dimer) CAS 33372-83-7 are as follows:
Monomer Log Kow: 0.80
Dimer Log Kow: 3.18
The concentration of the monomer in the multi-constituent is higher than that of the dimer, but in general substances with a higher log Kow are more toxic. As a worst case a log Kow of 3.4 (measured data) is used in the assessment, therefore.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.4
- at the temperature of:
- 24.5 °C
Additional information
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