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EC number: 701-392-2 | 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:
- 2012-10-09 to 2013-01-28
- 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)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 6.24 - 9.4
- Temp.:
- 40 °C
- pH:
- 6.6
- Remarks on result:
- other: Overall Log Pow 6.24 to > 9.4
- Details on results:
- Preliminary estimate
The Log Pow was calculated to be 5.35, 10.62 and higher for larger components.
Definitive study
The result from the preliminary test indicated that the HPLC method was the most suitable for determination of partition coefficient for this test item.
The test item had no dissociation constants within the environmentally relevant pH range and therefore, was tested in an unadjusted mobile phase at an approximately neuutral pH.
The sample was prepared in tetrahydrofuran that had been shaken with anhydrous sodium sulphate in an attempt to remove residual water and reduce any potential hydrolysis that may occur while in solution prior to analysis.
In comparison to the chromatography produced for the water solubility test, the chromatography for the partition coefficient used a tetrahydrofuran gradient over a longer time period that highlighted that the test item was composed of multicomponents. - Conclusions:
- The log Pow value of the test material is 6.24 to > 9.4
- Executive summary:
Test Guidance
OECD Guideline 117 and EC Method A8
Method and materials
A preliminary estimate of the partition coefficient was calculated using KOWWIN v 1.68.
The definitive test was performed by HPLC. The HPLC was calibrated with 6 standards using the Log Pow of standards given in OECD 117 guideline. Standards were prepared in methanol. Column dead time was determined from the retention dime of thiourea.
Capacity factors were calculated from retention times of the standards. Capacity factors were correlated to log Pow via a calibration graph. The log Pow of the test material was determined by interpolation from the calibration graph.
Results
The partition coefficient of the test item has been determined to be in the range 1.74E06 to > 2.5E09, log Pow 6.24 to > 9.4
Reference
See attached document.
Table 1: Reference - Dead time
Dead Time |
Retention times (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
0.870 |
0.870 |
0.870 |
Table 2: Retention time of calibration standards
Standard |
Retention time (mins) |
Mean Retention Time (mins) |
Log10 k' |
Log10 Pow |
||
Injection 1 |
Injection 2 |
Capacity factor (k') |
||||
Benzyl alcohol |
1.01 |
1.006 |
1.008 |
0.159 |
-0.800 |
1.1 |
Triphenylamine |
2.517 |
2.517 |
2.517 |
1.89 |
-0.277 |
5.7 |
1-Phenylnonane |
5.534 |
5.534 |
5.534 |
5.36 |
0.729 |
7.1 |
1-Phenyldecane |
8.785 |
8.785 |
8.785 |
9.10 |
0.959 |
8.1 |
1-Phenyldodecane |
11.229 |
11.224 |
11.227 |
11.9 |
1.08 |
8.7 |
1-Phenyltridcane |
14.383 |
14.378 |
14.381 |
15.5 |
1.19 |
9.4 |
Table 3: Results
Peak number |
Injection |
Retention Time (mins) |
Capacity factor (k) |
Log10 k' |
log10 Pow |
% Peak area |
1 |
1 |
3.401 |
2.91 |
0.464 |
6.24 |
54.7 |
2 |
3.397 |
2.91 |
0.463 |
6.24 |
||
2 to 9 |
1 |
≥24.022 |
>15.5 |
>1.19 |
>9.4 |
45.3 |
2 |
≥24.021 |
>15.5 |
>1.19 |
>9.4 |
Description of key information
The log Pow value of the test material is 6.24 to > 9.4.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9.4
- at the temperature of:
- 40 °C
Additional information
The log Pow value of the test material is 6.24 to > 9.4
The experimentally derived value of > 9.4 is taken to be representative of the substance due to the uncertainty regarding the validity of the value of 6.24 for one component of the UVCB. It should be noted that the HPLC method for determination of Log Pow is not applicable if the substance has a high surface activity or does not dissolve in water. If the substance hydrolyses it is questionable if the hydrolysis products should be tested instead. The test material is hydrophobic and has a low experimentally derived water solubility (0.17 mg/L). Furthermore, there is potential for the boric acid groups to hydrolyse if they are exposed to water, whilst the substance structures show a potential for surface activity. Based on this evidence it is possible that the measurement of of the log Pow for certain components may have been underestimated due to their physicochemical properties in association with water. Calculated BCF values for the components show no indication for biaccumulation (BCF< 500) and the Koc determination indicates a high absorption to organic matter. On a weight of evidence approach it is considered that the Log Kow value > 9.4 is valid for this substance.
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