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EC number: 926-606-3 | CAS number: 1185314-26-4
- 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
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1999-01-21 to 1999-02-19
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The study was conducted under GLP conditions in accordance with the official OECD guideline No. 117 (1989).
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 1 999
- Report date:
- 1999
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- (adopted March 30, 1989)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- (December 1992)
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Mucosolvan HBr
- IUPAC Name:
- Mucosolvan HBr
- Test material form:
- other: solid
- Details on test material:
- - Name of test material (as cited in study report): Mucosolvan HBr
- Physical state: beige solid
- Stability under storage: stable
- Storage condition of test material: at room temperature in the dark
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.8
- Temp.:
- 24.5 °C
- pH:
- 8
- Details on results:
- Determination of pKa values:
Using a computer calculation program, the pKa values from Mucosolvan HBr were calculated to be 7.2 and 0.55 (both basic groups) and 16.1 (acidic group). Based on this, it was concluded that there is not a pH in the range 2-8 (i.e. the pH range in which the HPLC method is applicable) at which the test substance is not ionised. From this, it was decided to perform a first test without using a buffer in the mobile phase. Based on the results of this test, it was decided to perform a second test using a mobile phase buffered at pH=8. It was assumed that the test substance is for >80% in its non-ionised form at this pH.
Main test 1:
In the HPLC chromatograms of Mucosolvan HBr, using detection at 210 nm, one test substance peak was observed. The retention time of this peak was below t0 (the retention time of the unretarded component).
The t0 was determined to be 0.924 minutes as a mean value of both measurements (i.e. 0.923 and 0.925 minutes).
The mean values of the retention times, k´ values, log k´ values, log Pow and Pow values are summarized in Table 1.
The temperature of the mobile phase during the measurements was 25.5+-0.5°C.
To check the number of test substance peaks, the test solution, the corresponding blank and 2,4-DDT were injected in a second HPLC-system (75/25 (v/v) acetonitrile/Milli-Q water. No extra test substance peaks were observed.
Main test 2:
In the HPLC chromatograms of Mucosolvan HBr, using detection at 210 nm, two tests substance peaks were observed.
The t0 was determined to be 0.959 minutes as a mean value of both measurements (i.e. 0.956 and 0.962 minutes).
The mean values of the retention times, k´ values, log k´ values, log Pow and Pow values are summarized in Table 2.
The temperature of the mobile phase during the measurements was 24.5+-0.5°C.
To check the number of test substance peaks, the test solution, the corresponding blank and 2,4-DDT were injected in a second HPLC-system (60/40 (v/v) acetonitrile/0.05M phosphate buffer pH=8.. No extra test substance peaks were observed.
Any other information on results incl. tables
The results of the calculation method and the main tests using the HPLC method were not in agreement. The HPLC method is considered a more accurate method than the calculation method. Using the buffered mobile phase, two test substances peaks were observed in the HPLC chromatogram. It was assumed that the peak with a retention time smaller than t0 derives from ionised test substances whereas the peak at 13.69 minutes derives from non-ionised test substance. Using a non buffered mobile phase, only ionised test substance was observed (retention time below t0). According to the guidelines, the test should be performed with non-ionised test substance. Therefore, the result for the peak at 13.69 minutes from the test using the buffered mobile phase is reported as the partition coefficient (n-octanol/water) of Mucosolvan HBr.
Table 1: Results of main test 1.
Substance | tr* | k´ | log k´ | log Pow | Pow |
Reference substance | |||||
Ethylmethylketone | 1.65 | 0.786 | -0.104 | 0.3 | |
Nitrobenzene | 5.51 | 4.965 | 0.696 | 1.9 | |
Toluene | 12.76 | 12.81 | 1.11 | 2.7 | |
Bromobenzene | 15.47 | 15.74 | 1.20 | 3.0 | |
1,4 -dichlorobenzene | 24.67 | 25.70 | 1.41 | 3.4 | |
Biphenyl | 38.95 | 41.15 | 1.61 | 4.0 | |
Test substance | 0.655 | n.a. | n.a. | <0.3 | <2.0 |
Table 2: Results of main test 2.
Substance | tr* | k´ | log k´ | log Pow | Pow |
Reference substance | |||||
Ethylmethylketone | 1.76 | 0.832 | -0.080 | 0.3 | |
Nitrobenzene | 5.95 | 5.200 | 0.716 | 1.9 | |
Toluene | 13.55 | 13.13 | 1.11 | 2.7 | |
Bromobenzene | 16.33 | 16.03 | 1.20 | 3.0 | |
1,4 -dichlorobenzene | 25.88 | 25.99 | 1.41 | 3.4 | |
Biphenyl | 40.68 | 41.42 | 1.62 | 4.0 | |
Test substance | |||||
peak 1 | 0.854 | n.a. | n.a. | <0.3 | <2.0 |
peak 2 | 13.69 | 13.28 | 1.12 | 2.8** | 657 |
* Mean value of the retention times of both chromatograms
** Interpolated from the regression line: log k´ = 0.465 log Pow - 0.188 (r=0.998, n=6)
n.a. Not applicable
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient (n-octanol/water) of Mucosolvan HBr is 657 (log Pow = 2.8) at 24.5 +- 0.5°C.
- 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 physic-chemical properties, A.8: “Partition coefficient”, EEC Publication no. L383, December 1992.
Calculation from the structural formula:
From the structural formula of Mucosolvan HBr, the logarithm of the partition coefficient (n-octanol/water), log Pow was calculated to be 3.8 (Pow = 5848), using the Rekker calculation method.
HPLC method:
According to the EEC and OECD guidelines, the partition coefficient (n-octanol/water) has to be determined at a pH at least one unit above the pKa for a basic group and at least one unit below the pKa for an acid group. The pKa values for Mucosolvan HBr were calculated using a computer calculation program to be 7.2 and 0.55 for basic groups and 16.1 for an acidic group in the test substance molecule. Based on this, it was concluded that there is not a pH in the range 2-8 (i.e. the pH range in which the HPLC method is applicable) at which the test substance is not ionized. From this, it was decided to perform a first test without using a buffer in the mobile phase. Based on the results of the test, it was decided to perform a second test using a mobile phase buffered at pH=8. It was assumed that the test substance is for >80% in its non-ionised form at this pH.
Conclusion:
The results of the calculation method and the main tests using the HPLC method were not in agreement. The HPLC method is considered a more accurate method than the calculation method. Using the buffered mobile phase, two test substance peaks were observed in the HPLC chromatogram. It was assumed that the peak with a retention time smaller than t0 derives from ionized test substance whereas the peak at 13.69 minutes derives from non-ionised test substance. Using a non buffered mobile phase, only ionized test substances was observed (retention time below t0). According to the guidelines, the test should be perfomed with non-ionised test substance. Therefore, the result for the peak at 13.69 minutes from the test using the buffered mobile phase is reported as the partition coefficient (n-octanol/water) of Mucosolvan HBr.
The partition coefficient (n-octanol/water) of Mucosolvan HBr is 657 (log Pow = 2.8) at 24.5 +- 0.5°C.
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