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EC number: 203-271-5 | CAS number: 105-11-3
- 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:
- 06-03-2018 to 06-04-2018
- 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
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 0.3
- Temp.:
- 35 °C
- pH:
- 7
- Type:
- Pow
- Partition coefficient:
- 1.9
- Temp.:
- 35 °C
- pH:
- 7
- Conclusions:
- The partition coefficient of the test item was determined to be Pow = 1.9 and log Pow = 0.3 at 35 °C and pH 7.0
- Executive summary:
The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117, EU Method A.8 and US EPA OPPTS 830.7570 in accordance with GLP. A 1000 mg/L stock solution of the test substance was prepared in methanol. The stock solution was 100-fold diluted to obtain an end solution of 60/40 (v/v) methanol/water. The final concentration of the test substance solution was 10.0 mg/L injected at 5 µL into mobile phase of 60/40 (v/v) methanol/water. Samples of the test item were analysed via HPLC on a C18 column with PDA UV/visible wavelength detector at 210 nm. Calibration was performed using seven reference items with known log POW values (given by the guidelines). The dead time (t0) of the HPLC system was determined with Formamide. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. One individual partition coefficient value for one major chromatographic resolved test item signals was derived. The partition coefficient of the test item was determined to be log Pow 0.3 at a mean temperature 30±1°C and approximately neutral pH.
Reference
HPLC method
The results of the HPLC method are given in the Table 2. The calibration curve of the log k’ of the reference substances as function of log Pow had an regression line represented by the equation: log k’ = 0.465 × log Pow – 0.693 (r = 0.998, n = 14).
Table 2. Pow of the substance
Substance |
Retention time (min) |
log Pow |
Pow |
||
tr,1 |
tr,2 |
mean |
|||
Formamide (t0) |
0.582 |
0.583 |
0.583 |
|
|
2-Butanone |
0.740 |
0.739 |
0.740 |
0.3 |
|
Benzylalcohol |
0.964 |
0.964 |
0.964 |
1.1 |
|
Nitrobenzene |
1.431 |
1.430 |
1.431 |
1.9 |
|
Toluene |
3.148 |
3.143 |
3.146 |
2.7 |
|
1,4-Dichlorobenzene |
5.245 |
5.233 |
5.239 |
3.4 |
|
Biphenyl |
9.028 |
9.008 |
9.018 |
4.0 |
|
1,2,4-Trichlorobenzene |
10.149 |
10.129 |
10.139 |
4.2 |
|
Test item |
0.741 |
0.740 |
0.741 |
0.3 |
1.9 |
Description of key information
log Pow (HPLC) = 0.3 at 35 °C and pH 7.0, OECD TG 117, 2018
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.3
- at the temperature of:
- 35 °C
Additional information
The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117, EU Method A.8 and US EPA OPPTS 830.7570 in accordance with GLP. A 1000 mg/L stock solution of the test substance was prepared in methanol. The stock solution was 100-fold diluted to obtain an end solution of 60/40 (v/v) methanol/water. The final concentration of the test substance solution was 10.0 mg/L injected at 5 µL into mobile phase of 60/40 (v/v) methanol/water. Samples of the test item were analysed via HPLC on a C18 column with PDA UV/visible wavelength detector at 210 nm. Calibration was performed using seven reference items with known log POW values (given by the guidelines). The dead time (t0) of the HPLC system was determined with Formamide. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. One individual partition coefficient value for one major chromatographic resolved test item signals was derived. According to the guidelines, the determination of the Pow of the test item should be performed in its non-ionized form. Therefore, the pKa values of the test item were calculated using the Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International). The test item had no relevant acidc or basic groups by analysis of the test item pKa. Based on the calculations, it was decided to perform the test at neutral pH. The partition coefficient of the test item was determined to be log Pow 0.3 at a mean temperature 30±1°C and approximately neutral pH.
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