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EC number: 481-730-0 | CAS number: 848301-65-5
- 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:
- April 2005
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study conducted to GLP and in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not effect the quality of the relevant results.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Principles of method if other than guideline:
- In the absence of any dissociating groups, the test material being a mixture of alkanes, no manipulation of the mobile phase pH was necessary to ensure the molecular form of each component. Therefore the determination was performed at an approximately neutral pH.
By fraction collection and subsequent GC analysis, it was confirmed that all of the major components of the test material were successfully eluted during the isocratic period monitored. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- > 6.5
- Temp.:
- 40 °C
- pH:
- ca. 7
- Details on results:
- - Mean log10Pow range: 4.40 to >6.50
- Partition coefficient: 2.51 x 10e4 to >3.16 x 10e6
Peaks from the test material eluted after the reference substances Naphthalene, Phenanthrene, Triphenylamine and DDT.
By percentage are normalisation, 60.2% of the test material had a log Pow-value greater than 6.50. - Conclusions:
- partition coefficient: log10Pow = 4.40 to >6.50 at 40°C (by percentage area normalisation, 60.2% of the test material had a log Pow-value greater than 6.50)
- Executive summary:
The partition coefficient of the test material was determined using the HPLC method (EU method A.8)
To allow detection of the test material, fractions of eluent were collected from the HPLC instrument for analysis by gas chromatography (GC).
The partition coefficient of the test material has been determined to be greater than 2.51 x 104 to >3.16 x 106, log10POW 4.40 to >6.50 (arithmetic mean of two determinations at 40°C and pH 7). By percentage area normalisation, 60.2% of the test material had a log10Pow-value greater than 6.50.
Reference
Calculation
1) Preliminary estimate
The preliminary estimate of the partition coefficient was calculated using the following equation:
POWestimate = solubility of the test material in n-octanol / solubility of the test material in water (Equation 1)
2) Capacity factor
The capacity factor was determined using the following equation:
k = (tr-t0)/t0 (Equation 2)
where:
k = capacity factor
tr= retention time (min)
t0= dead time (min)
Results
1) Preliminary estimate
- approximate solubility in n-octanol: >54.3% (w/w)
- approximate solubility in water: <1.0 x 10-3% (w/w)
- approximate Pow: >5.43 x 104
- log10POW>4.74
2) Definitive test
a) Calibration
The retention times of thiourea and the retention times, capacity factors (k) and log10POWvalues for the reference standards are shown in the following two tables:
Dead Time | Retention Time (min) | Mean Retention Time (min) | |
Injection 1 | Injection 2 | ||
Thiourea | 1.902 | 1.909 | 1.906 |
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Pow |
|
Injection 1 |
Injection 2 |
|||||
2-Butanone |
2.203 |
2.203 |
2.203 |
0.156 |
-0.807 |
0.3 |
Benzene |
3.144 |
3.145 |
3.145 |
0.650 |
-0.187 |
2.1 |
Toluene |
3.776 |
3.780 |
3.778 |
0.983 |
-7.59 x 10-3 |
2.7 |
Naphthalene |
4.140 |
4.145 |
4.143 |
1.174 |
6.97 x 10-2 |
3.6 |
Phenanthrene |
5.753 |
5.763 |
5.758 |
2.022 |
0.306 |
4.5 |
Triphenylamine |
11.662 |
11.714 |
11.688 |
5.134 |
0.710 |
5.7 |
DDT |
16.672 |
16.733 |
16.703 |
7.765 |
0.890 |
6.5 |
A calibration curve was constructed from the retention time data of the thiourea and reference standard solutions. The capacity factors (k) for the reference standards were calculated using equation 2 (see above).
Logic POW-values of the reference standards are those quoted in Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
b) Partition coefficient of sample
The retention times, capacity factors and log10POW-values determined for the sample are shown in the following table:
Peak Number |
Injection |
Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Logio Pow |
Mean Log10Pow |
1 |
1 |
6.114 |
2.209 |
0.344 |
4.41 |
4.40 |
2 |
6.083 |
2.129 |
0.341 |
4.39 |
||
2 |
1 |
6.467 |
2.394 |
0.379 |
4.54 |
4.54 |
2 |
6.467 |
2.394 |
0.379 |
4.54 |
||
3 |
1 |
6.659 |
2.495 |
0.397 |
4.61 |
4.61 |
2 |
6.666 |
2.498 |
0.398 |
4.61 |
||
4 |
1 |
7.056 |
2.703 |
0.432 |
4.74 |
4.74 |
2 |
7.067 |
2.709 |
0.433 |
4.74 |
||
5 |
1 |
8.536 |
3.480 |
0.542 |
5.15 |
5.16 |
2 |
8.546 |
3.485 |
0.542 |
5.16 |
||
6 |
1 |
8.945 |
3.694 |
0.568 |
5.25 |
5.26 |
2 |
8.959 |
3.702 |
0.568 |
5.26 |
||
7 |
1 |
11.546 |
5.059 |
0.704 |
5.77 |
5.77 |
2 |
11.560 |
5.067 |
0.705 |
5.77 |
||
8 |
1 |
12.276 |
5.442 |
0.736 |
5.89 |
5.89 |
2 |
12.301 |
5.456 |
0.737 |
5.90 |
||
9 |
1 |
14.934 |
6.837 |
0.835 |
6.27 |
6.26 |
2 |
14.885 |
6.812 |
0.833 |
6.26 |
||
10 |
1 |
15.858 |
7.322 |
0.865 |
6.38 |
6.38 |
2 |
15.891 |
7.340 |
0.866 |
6.38 |
||
11 |
1 |
17.085 |
7.966 |
0.901 |
>6.50 |
>6.50 |
2 |
17.123 |
7.986 |
0.902 |
>6.50 |
||
12 |
1 |
20.549 |
9.784 |
0.991 |
>6.50 |
>6.50 |
2 |
20.529 |
9.774 |
0.990 |
>6.50 |
||
13 |
1 |
21.977 |
10.533 |
1.023 |
>6.50 |
>6.50 |
2 |
21.985 |
10.538 |
1.023 |
>6.50 |
||
14 |
1 |
23.986 |
11.588 |
1.064 |
>6.50 |
>6.50 |
2 |
24.042 |
11.617 |
1.065 |
>6.50 |
||
15 |
1 |
28.661 |
14.041 |
1.147 |
>6.50 |
>6.50 |
2 |
28.719 |
14.072 |
1.148 |
>6.50 |
||
16 |
1 |
30.848 |
15.189 |
1.182 |
>6.50 |
>6.50 |
2 |
30.759 |
15.141 |
1.180 |
>6.50 |
||
17 |
1 |
33.732 |
16.702 |
1.223 |
>6.50 |
>6.50 |
2 |
33.751 |
16.712 |
1.223 |
>6.50 |
||
18 |
1 |
40.043 |
20.014 |
1.301 |
>6.50 |
>6.50 |
2 |
39.896 |
19.937 |
1.300 |
>6.50 |
||
19 |
1 |
43.172 |
21.657 |
1.336 |
>6.50 |
>6.50 |
2 |
42.776 |
21.449 |
1.331 |
>6.50 |
The capacity factor was calculated using Equation 2 (see above) and the log10POW-value determined with reference to the calibration curve.
The refractive index detector percentage area normalisation data is shown in the following table:
Peak number | Mean Percentage Area (%) |
1 | 0.06 |
2 | 0.23 |
3 | 0.69 |
4 | 0.25 |
5 | 2.78 |
6 | 5.04 |
7 | 8.13 |
8 | 9.64 |
9 | 2.28 |
10 | 10.8 |
11 | 11.7 |
12 | 4.65 |
13 | 11.0 |
14 | 11.0 |
15 | 5.66 |
16 | 8.43 |
17 | 6.20 |
18 | 1.27 |
19 | 0.26 |
3) Summary
- Mean log10POW range 4.40 to >6.50
- Partition coefficient range: 2.51 x 104 to >3.16 x 106
Description of key information
partition coefficient of the test material: log10Pow = 4.40 to >6.50 at 40°C (by percentage area normalisation, 60.2% of the test material had a log Pow-value greater than 6.50)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 40 °C
Additional information
The partition coefficient was determined according to EU Method A.8 (HPLC method).
To allow detection of the test material, fractions of eluent were collected from the HPLC instrument for analysis by gas chromatography (GC).
The partition coefficient of the test material has been determined to be greater than 2.51 x 104to >3.16 x 106, log10Pow 4.40 to >6.50 (arithmetic mean of two determinations at 40°C and pH 7). By percentage area normalisation, 60.2% of the test material had a log10Pow value greater than 6.50.
Partition coefficients for constituents of GTL Naphtha were calculated using KOWWIN v1.68 which was validated against measured data for relevant structures available in the public domain.
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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