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EC number: - | 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:
- 10-05-2021 to 21-06-2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Other quality assurance:
- other: inspected on August 18-20, 2021/ signed on March,17, 2021
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage conditions: Before first opening AND for short term storage of maximum 2 months: Dry area, protected from light and at room temperature / After first opening AND/OR for long term storage (more than 2 months): dry area, protected from light, in a refrigerator (temp 2-8°C) and store under Nitrogen in a closed container.
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3.53 - ca. 3.67
- Temp.:
- 30 °C
- pH:
- ca. 5
- Details on results:
- The partition coefficient were determined for the two main constituents of the test item.
- Conclusions:
- Using the HPLC method, the following partition coefficients were determined for the two main constituents of the test item at 30°C and pH 5:
- Peak 1: log POW = 3.53;
- Peak 2: log POW = 3.67.
These values are the mean of three independent measurements. - Executive summary:
The partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method.
The system was calibrated with 6 reference substances, between logKow 2.1 and 4, and partition coefficient of the test substance was interpolated from the linear regression.
The partition coefficient (log Kow) of the test substance has been determined to be (at 30°C and pH 5.5) for the two main constituents of the test item:
Peak 1: log POW = 3.53; Peak 2: log POW = 3.67.
Reference
Preliminary test : The following table presents the retention times and the dead times (estimated with the peak of formamide) observed during this test for the reference items, the calculated k and log k and the log POW values found in the literature.
Compound | Concentration (mg/L) | tR (min) | t0 (min) | k | log k | log POW |
Anisole | 20 | 5.28 | 2.92 | 0.81 | -0.09 | 2.1 |
Ethylbenzoate | 11 | 6.04 | 2.90 | 1.08 | 0.03 | 2.6 |
Toluene | 20 | 6.86 | 2.90 | 1.37 | 0.14 | 2.7 |
Ethylbenzene | 30 | 8.53 | 2.90 | 1.94 | 0.29 | 3.2 |
Cumene | 50 | 10.45 | 2.90 | 2.60 | 0.41 | 3.7 |
Biphenyl | 10 | 11.53 | 2.90 | 2.98 | 0.47 | 4.0 |
The following equation was obtained:
log k = 0.3027 log POW - 0.7150 with R = 0.9889 and R² = 0.9780.
For the test item, two peaks were observed with retention times of 9.33 min and 9.95 min. The dead time t0, determined with the peak of formamide, was 2.91 min.
The log POW values corresponding to the peaks of the test item were then deduced from the previous equation:
Peak 1: log POW = 3.49 ; Peak 2: log POW = 3.62.
The coefficient of determination obtained with the reference solutions was higher than 0.95 and the retention times of the test item were included in the range of the retention times of the reference items. Therefore, these reference items were used for the main test.
MAIN TEST
Reference items :: The retention times of the reference items are presented in the table below:
Compound | tR 1 (min) | tR 2 (min) | ΔtR (min) | tR mean (min) | Δ tR / tR mean | Equilibrium? (<2%) |
anisole | 5.30 | 5.27 | 0.03 | 5.29 | 0.57% | YES |
ethylbenzoate | 5.99 | 6.01 | 0.02 | 6.00 | 0.33% | YES |
toluene | 6.84 | 6.83 | 0.01 | 6.84 | 0.15% | YES |
ethylbenzene | 8.55 | 8.53 | 0.02 | 8.54 | 0.23% | YES |
cumene | 10.43 | 10.45 | 0.02 | 10.44 | 0.19% | YES |
biphenyl | 11.58 | 11.63 | 0.05 | 11.61 | 0.43% | YES |
with tR: retention time;
ΔtR: absolute value of the retention times difference.
The formamide, used for the determination of the dead time, had a retention time of 2.87 minutes in the first injection of the reference items mix and of 2.88 minutes in the second injection.
Log POW over log k : The following table presents, for each reference item, their log POW, the calculated retention factor for the two injections (k1 and k2), the mean of k1 and k2 (k mean), and log (k mean):
Compound | log Pow | k1 | k2 | k mean | log (k mean) |
anisole | 2.1 | 0.85 | 0.83 | 0.84 | -0.08 |
ethylbenzoate | 2.6 | 1.09 | 1.09 | 1.09 | 0.04 |
toluene | 2.7 | 1.38 | 1.37 | 1.38 | 0.14 |
ethylbenzene | 3.2 | 1.98 | 1.96 | 1.97 | 0.29 |
cumene | 3.7 | 2.63 | 2.63 | 2.63 | 0.42 |
biphenyl | 4.0 | 3.03 | 3.04 | 3.04 | 0.48 |
The logarithms of the mean capacity factors, log k, are plotted as a function of the logarithms of the partition coefficient, log POW.
The determination coefficient R2 observed is 0.9835 and the correlation coefficient R is 0.9917. The equation of the line issued from this linear regression will be used for the test item log POW calculation.
Test item
- Retention times and capacity factors
A typical chromatogram of the test item is constituted of two peaks. The retention times obtained are presented in the table below:
Injection 1 | Injection 2 | Injection 3 | Mean (min) | Relative standard deviation | |
Dead time t0 | 2.88 | 2.88 | 2.88 | 2.88 | 0.0% |
Test item, peak 1 | 9.53 | 9.44 | 9.54 | 9.50 | 0.6% |
Test item, peak 2 | 10.19 | 10.09 | 10.24 | 10.17 | 0.8% |
- Calculation of k, log k, and log POW
The calculated values for the test item peaks are presented in the following table. log POW is calculated using the regression equation obtained from the reference items:
log POW = (log k + 0.7107) / 0.3035
Measurement No. | k | log k | log Pow | |
Peak 1 | 1 | 2.31 | 0,36 | 3,53 |
2 | 2.28 | 0,36 | 3,53 | |
3 | 2.31 | 0,36 | 3,53 | |
log POW mean | 3.53 | |||
Standard Deviation | 0.00 | |||
Peak 2 | 1 | 2.54 | 0,40 | 3,66 |
2 | 2.50 | 0,40 | 3,66 | |
3 | 2.56 | 0,41 | 3,69 | |
log POW mean | 3.67 | |||
Standard Deviation | 0.02 |
Results : Peak 1: log POW = 3.53; Peak 2: log POW = 3.67.
Description of key information
Log Pow= 3.53-3.67, at 30 ± 1 °C and ca. pH 5.0, HPLC method, OECD TG 117, 2021
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.67
- at the temperature of:
- 30 °C
Additional information
Key study : OECD TG 117, 2021
A study was performed to assess the partition coefficient of the test item by the HPLC method. The method followed was designed to be compliant with the OECD Guideline for Testing of Chemicals No. 117, “Partition Coefficient (n-octanol/water): HPLC Method.
Six reference items with different retention times were used to produce the calibration curve. They were chosen in relation with the expected retention time of the test item. For each reference item, two determinations were performed. The capacity factor k was calculated from the retention time of formamide (dead time) and the retention time of the respective reference item. A calibration function (log k versus log POW, linear fit) was determined based on literature values of log POW for the reference items.
The following partition coefficient were determined for the two main constituents of the test item:
Peak 1: log POW = 3.53; Peak 2: log POW = 3.67.
These values are the mean of from three independent measurements.
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