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EC number: 616-436-5 | CAS number: 77098-07-8
- 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:
- 13 APR 2021 - XX JUN 2022
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- 92/69/EEC. 1992. Partition Coefficient. Official Journal of the European Communities No. L383
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- Adopted 13 April 2004
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- < 1
- Temp.:
- 40 °C
- Remarks on result:
- other: volatile low molecular impurities
- Type:
- log Pow
- Partition coefficient:
- ca. 3 - ca. 5
- Temp.:
- 40 °C
- Remarks on result:
- other: monomers
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 40 °C
- Remarks on result:
- other: Di- and Trimers
- Conclusions:
- Under the chromatographic conditions specified, the test substance eluted as twenty-four peaks on the UV detector. The log Pow for the test substance is ranged from < 1.0 (most likely reflecting volatile low molecular impurities) to > 6.50. For monomers low POWs in the range of 3-5 and for Di and Trimers in the range > 6.5 Under the chromatographic conditions specified, the test substance eluted as four peaks on the LC/MS/MS detector. The retention times correspond to the specific oligomers which were directly compared to the peaks in the HPLC/UV sequence.
- Executive summary:
A study was performed to estimate the n-octanol/water partition coefficient of the test substance a UVCB compound.
The test was performed according to OECD Guideline 117, U.S. EPA Product Properties Test Guidelines OPPTS 830.7570 and EU method A.8 under GLP.
Under the chromatographic conditions specified, the test substance eluted as twenty-four peaks on the UV detector. The log Pow for the test substance is ranged from < 1.0 (most likely reflecting volatile low molecular impurities) to > 6.50. For monomers low POWs in the range of 3-5 and for Di and Trimers in the range > 6.5 Under the chromatographic conditions specified, the test substance eluted as four peaks on the LC/MS/MS detector. The retention times correspond to the specific oligomers which were directly compared to the peaks in the HPLC/UV sequence.
Reference
A total of eight reference substances were prepared and injected in duplicate (once near the beginning and once near the end of the HPLC sequence). The retention times for one of the reference substances, thiourea, was used to determine the analytical column dead time (t0) for use in calculating capacity factors (k) of the remaining reference substances and the test substance. The mean retention time of thiourea was 1.635 minutes on the UV detector.
Seven additional reference substances were analyzed. The capacity factors of all the reference substances were calculated based upon their retention times on the UV detector.
Prior to the initial injection of the reference standards, an injection of the first reagent blank solution (75%:25% MeOH: GenPure water, v/v) showed that the reagents used were free of any contaminants, that would impact the final results of the study, and confirmed the peak retention assignments for the reference substances. Two peaks were detected in every reference standard injection. These peaks were most likely attributed to instrument and/or solvent contamination as the peaks were present in every standard injection and confirmed by the reagent blank injections. The peaks did not have any impact on the results of the study. A representative chromatogram of the first reagent blank solution is presented in Figure 2. Prior to the initial injection of the test substance samples, an injection of the second blank solution (70%:20%:10% MeOH: GenPure water: acetone, v/v) and an injection of the third blank solution (65%:15%:20% MeOH: GenPure water: acetone, v/v) showed the reagents used were free of any contaminants, that would impact the final results of the study, and assisted in confirming the peak retention assignments for the test substance. The reagent blank injections resulted in a total of 2 to 5 peaks that were detected in every test substance sample. These peaks were most likely attributed to the solvents and reagents used as well as the gradient profile.
The three 0.501 mg/mL test substance solutions and the high-level test substance solution, 1.00 mg/mL, preparation were sequentially injected on the HPLC/UV. The Saytex RB-79 test substance reproducibly eluted as twenty-four peaks on the UV detector as confirmed by the high-level injection. The mean retention times of each UV peak ranged from 1.516 minutes to 52.175 minutes. One peak (peak 1) eluted prior to the retention time for thiourea and could be represent low molecular weight impurities of the test item (see GLP characterization). Therefore, the non-retained peak is associated with a calculated negative capacity factor and a corresponding log POW could not be extrapolated. The log Pow of the test substance peak is therefore reported as less than the log Pow for thiourea (i.e., < -1.02) (6). One peak (peak 2) eluted prior to the retention time for acetanilide. Therefore, the corresponding log POW could not be extrapolated. The log Pow of the test substance peak is therefore reported as less than the log Pow for acetanilide (i.e., < 1.0) (6). Thirteen peaks eluted prior to the retention time for 4,4’-DDT. The calculated mean retention time for test substance peaks 3 through 15 are 4.362, 4.881, 5.277, 5.526, 5.958, 6.137, 6.395, 7.036, 7.495, 7.959, 9.025, 27.141, and 32.124 minutes, respectively. The corresponding Log POW for these test substances peaks were 3.12, 3.34, 3.48, 3.56, 3.69, 3.74, 3.81, 3.96, 4.06, 4.16, 4.35, 5.87, and 6.09, respectively. Test substance peaks 16 through 24 were forced off the column using a gradient. Therefore, the log POW for peaks 16 through 24 are extrapolated and are greater than the latest eluting reference standard, 4,4’-DDT (Log POW = 6.5). Test substance peak assignments were based on three factors: the peaks present in the reagent blanks as discussed above, the peaks that displayed the proportional increase or decrease in area in relation to the test substance stock concentration, and the peaks that resulted in area % greater than 0.1%.
The three 251 µg/L test substance solutions and the low-level test substance solution, 100 µg/L, preparation were sequentially injected on the LC/MS/MS. The test substance reproducibly eluted as four peaks on the LC/MS/MS detector as confirmed by the low level, total ion chromatogram, and the specific mass spectrum transitions for the mono/di and trimers. The monomers eluted at approximately 5.8 minutes and 6.2 minutes. The dimers eluted at approximately 47.8 minutes. The trimers eluted at approximately 51.3 minutes.
Description of key information
A study was performed to estimate the n-octanol/water partition coefficient of the test substance a UVCB compound.
The test was performed according to OECD Guideline 117, U.S. EPA Product Properties Test Guidelines OPPTS 830.7570 and EU method A.8 under GLP.
Under the chromatographic conditions specified, the test substance eluted as twenty-four peaks on the UV detector. The log Pow for the test substance is ranged from < 1.0 (most likely reflecting volatile low molecular impurities) to > 6.50. For monomers low POWs in the range of 3-5 and for Di and Trimers in the range > 6.5 Under the chromatographic conditions specified, the test substance eluted as four peaks on the LC/MS/MS detector. The retention times correspond to the specific oligomers which were directly compared to the peaks in the HPLC/UV sequence.
Key value for chemical safety assessment
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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