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EC number: 202-935-1 | CAS number: 101-34-8
- 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:
- 8 January 2018 to 16 February 2018
- 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)
- Version / remarks:
- 23 November 2004
- Deviations:
- no
- Principles of method if other than guideline:
- Principle of method validation
An ultra performance liquid chromatographic method with tandem mass spectrometric detection (UPLC-MS/MS) for the quantitative analysis of the test item in water was developed.
Research performed on method development included, but was not limited to, the selection of a solvent to dissolve the test item, a suitable detector and an appropriate combination of column (e.g. stationary phase, dimensions) and mobile phase. Optimizations were performed to obtain a specific method, enhance retention-time stability, limit carry-over and improve the peak shape within the selected calibration range.
Method development is archived in the raw data, only the conditions of the final validated analytical method are issued in the report. The conditions of the validated method were approved in the raw data.
Validation of the analytical method was performed for the following parameters:
Specificity
A test item solution and blank sample were analyzed by single injection. The analytical method was found to be specific if the blank chromatogram showed no response for the test item or a response of < 30% of the limit of quantification.
Calibration Curve
Calibration solutions were analyzed in duplicate. The response of the calibration solutions was correlated with concentration using regression analysis with a 1/concentration2 weighting factor. A calibration curve with a coefficient of correlation (r) of > 0.99 and back calculated accuracies of the calibration solutions in the range 85-115% was accepted.
Accuracy and Repeatability
Quality control (QC) samples were analyzed by single injection into the analytical system. The analytical method was considered applicable for the determination of the test item if the mean accuracy was in the range 70-110% and the coefficient of variation was ≤ 20%.
Limit of Quantification
The limit of quantification (LOQ) is defined as the lowest concentration level at which an accuracy in the range 70-110% and a repeatability of ≤ 20% is demonstrated. The LOQ was obtained from the data of the accuracy and repeatability test.
Stability of the Analytical System and End Solutions
Calibration solutions were injected throughout the validation sequence including the beginning and end. The analytical system and/or end solutions were found to be stable if the coefficient of variation on the responses of the solutions was ≤ 20%.
Stability of Stock Solutions
Stock solutions of the test item were stored at room temperature for at least 12 hours. Additional calibration solutions were prepared and analyzed by single injection. The stock solutions were found to be stable if the coefficient of variation on the response factors of the calibration solutions prepared with fresh and stored stock solutions was ≤ 10%.
Storage Stability of Samples
Additional QC samples were prepared and stored in the freezer (≤ -15°C) for at least 16 hours. On the day of analysis, the samples were thawed at room temperature and treated identically as freshly analyzed QC samples. The stored samples were found to be stable if the mean accuracy was in the range 70-110%. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: ultra performance liquid chromatographic (UPLC)
- Partition coefficient type:
- other: Mathanol-Water
- Specific details on test material used for the study:
- Identification: Dermol GTR
Appearance: Clear light amber liquid
Batch: P6096
Purity/Composition: >90%
Test item storage: At room temperature
Stable under storage conditions until: 15 October 2019 (expiry date)
Test Facility test item number: 209077/A
Purity/Composition correction factor: No correction factor required
Test item handling: No specific handling conditions required
Molecular structure: Not indicated
Molecular formula: C63H110O12
Molecular weight: 1059 - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- Pow
- Partition coefficient:
- > 16 000 000
- Temp.:
- 35 °C
- pH:
- ca. 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 7.2
- Temp.:
- 35 °C
- pH:
- ca. 7
- Details on results:
- See "Any other information" for results tables.
- Conclusions:
- The UPLC method at neutral pH was applied for the determination of the partition coefficient (Pow) of Dermol GTR. It was concluded that the log Pow of test item was > 7.2 (Pow > 1.6 x 10^7).
- Executive summary:
In this guideline (OECD 117) study, conducted with GLP certification, the octanol-water partition coefficient (log Pow) of test item was > 7.2 (Pow > 1.6 x 10^7).
Reference
Calculation method
Pow Calculation
The Pow of the test item was calculated to be4.6´1020 (log Pow 20.7) using the Rekker calculation method.
pKa Values
No pKa values for acidic and basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.
1.1.2.
UPLC-UV chromatograms of the test item solution and the corresponding blank are shown inFigure 4andFigure 5, respectively. In the chromatogram of the test item solution, four peaks with a retention time between 30.6 and 36.9 minutes were observed. The reference compounds are eluted in the isocratic part of the method, the retention time of 4,4’-DDT (log Pow = 6.5) andbenzo[ghi]perylene(log Pow = 7.2) were 12.0 and 18.8 minutes, respectively. It was concluded that the log Pow of test item was > 7.2 (Pow > 1.6 ´ 107).
See also attached chromatograms.
Description of key information
Study performed to recognised study guidelines with GLP certification.
Key value for chemical safety assessment
Additional information
In this guideline (OECD 117) study, conducted with GLP certification, the methanol-water partition coefficient (log Pow) of test item was > 7.2 (Pow > 1.6 x 10^7).
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