Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 947-582-0 | CAS number: -
- 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:
- 2017-10-31 - 2018-01-11
- 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:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- adopted 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- Annex to Commission Directive 92/69/EEC. 1992.
- Deviations:
- no
- GLP compliance:
- yes
- Remarks:
- US EPA (40 CFR Part 792); OECD (ENV/MC/CHEM(98); Japan MAFF)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -3.8 - ca. 5.2
- Temp.:
- 40 °C
- pH:
- 6.5
- Details on results:
- Injections of a matrix blank sample (75% ACN: 25% reagent water (v/v)) and reagent blank sample (75% ACN: 25% reagent water: 2% THF (v/v/v)) showed that the reagents used for preparation of the reference standard solutions and sample solutions were free of any potentially interfering contaminants.
The mean retention time of the duplicate thiourea standard injections was 0.832 minutes. Seven reference standard solutions were analyzed after each thiourea injection, five of which were used to establish a calibration curve. The additional two standards, sodium nitrate and 1-phenyltetradecane, were injected to give a more accurate estimation for the lowest-retaining test substance peak and to bracket any test substance peaks that eluted after DDT, respectively, and were not included in the calibration curve.
The three 51.0 mg/L sample solutions were sequentially injected. Sample eluted as four distinct peaks. A fourth test substance solution at 204 mg/L was subsequently injected to verify that all four of the peaks were correctly attributed to the test substance. The mean retention times of the four peaks were 0.671 minutes, 1.193 minutes, 1.625 minutes, and 2.722 minutes. The first test substance peak eluted prior to the retention time for sodium nitrate, and since the test substance peak was non-retained with a calculated negative capacity factor, a corresponding Log POW could not be extrapolated. The Log POW of the test substance peak was therefore reported as less than the Log POW for sodium nitrate (i.e., <-3.8). The corresponding Log POW values for peaks two, three, and four were 2.5, 3.8, and 5.2, respectively. - Conclusions:
- Under the chromatographic conditions specified, the test item eluted as four discrete peaks. The mean retention times of the test substance peaks were 0.671 minutes, 1.193 minutes, 1.625 minutes, and 2.722 minutes. The corresponding mean n-octanol/water partition coefficients (Log POW) for the test item was a range from less than sodium nitrate (i.e., < -3.8) to 5.2.
- Executive summary:
The objective of this study was to experimentally estimate the n-octanol/water partition coefficient of the test substance by a reverse-phase high performance liquid chromatography method. The study was conducted in compliance with GLP standards and according to EU Method A.8, OECD guideline #117 and to US EPA OPPTS 830.7570.
Under the chromatographic conditions specified, the test item eluted as four discrete peaks. The mean retention times of the test substance peaks were 0.671 minutes, 1.193 minutes, 1.625 minutes, and 2.722 minutes. The corresponding mean n-octanol/water partition coefficients (Log POW) for the test item was a range from less than sodium nitrate (i.e., < -3.8) to 5.2 at a temperature of 40 °C and a pH of 6.5.
Reference
Description of key information
The objective of this study was to experimentally estimate the n-octanol/water partition coefficient of the test substance by a reverse-phase high performance liquid chromatography method. The study was conducted in compliance with GLP standards and according to EU Method A.8, OECD guideline #117 and to US EPA OPPTS 830.7570.
Under the chromatographic conditions specified, the test item eluted as four discrete peaks. The mean retention times of the test substance peaks were 0.671 minutes, 1.193 minutes, 1.625 minutes, and 2.722 minutes. The corresponding mean n-octanol/water partition coefficients (Log POW) for the test item was a range from less than sodium nitrate (i.e., < -3.8) to 5.2 at a temperature of 40 °C and a pH of 6.5.
In addition, the partition coefficient of the calcium sulfonate read across substance CAS 70024 -69 -0 was estimated to be > 2.95E5, logPow > 5.47 and the one of the calcium sulfonate read across substance CAS 61789 -86 -4 has been estimated to be > 4.43E6 , logPow > 6.65.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.76
- at the temperature of:
- 40 °C
Additional information
The four different log Kow's for the substance are:
Peak 1: < -3.8 (This peak eluted prior to sodium nitrate, therefore an extrapolation cannot be determined. The log Pow of this peak is less than the cited log Pow value of sodium nitrate. For CSA -3.8 was assumed)
Peak 2: 2.5
Peak 3: 3.8
Peak 4: 5.2
The corresponding Kow values are:
Peak 1: 0.00015849
Peak 2: 316.228
Peak 3: 6309.573
Peak 4: 158489.319
Regarding the peak-area, this area is different for each peak:
Peak 1: 4.7 %
Peak 2: 4.5 %
Peak 3: 43 %
Peak 4: 27 %
Therefore the weighted mean (Xmean = (sum products of weighting * value) / (sum of weightings))
weighted mean: (0.047*0.00015849 + 0.045*316.228 + 0.43*6309.573 + 0.27*158489.319) / (0.047 +0.045 +0.43 +0.27) = 57474.069
lg (weighted mean) = 4.76
For CSA the lg of the weighted mean of the different Kow-values was chosen: 4.76
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.