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EC number: 204-980-2 | CAS number: 130-20-1
- 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:
- other: experimental study leading to calculation with EpiWin
- Remarks:
- Because of the low solubility of the test item in water and in n-octanol, analytical determination of the partition coefficient according to guidelines was not possible. Thus the partition coefficient was calculated with the program KOWWIN v1.68
- Adequacy of study:
- key study
- Study period:
- April 28, 2015 - April 29, 2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- 1. SOFTWARE
EPI Suite
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Clc1cc2C(=O)c3ccccc3C(=O)c2c4Nc5c(Cl)cc6C(=O)c7ccccc7C(=O)c6c5Nc14
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: log Kow
- Unambiguous algorithm: see attachment section "Methodology"
- Defined domain of applicability: see attachment section "Accuracy & Domain"
- Appropriate measures of goodness-of-fit and robustness and predictivity: see attachment section "Accuracy & Domain"
- Mechanistic interpretation: based on MW range and number of fragments
5. APPLICABILITY DOMAIN
- Descriptor domain: see attachment section "Accuracy & Domain"
- Structural and mechanistic domains: see attachment section "Accuracy & Domain"
- Similarity with analogues in the training set:
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
The molecular weight and number of fragments lie well within the training dataset - Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The partition coefficient was calculated with the program KOWWIN v1.68 (part of EPI Suite):
Because of the low solubility of the test item in water and in n-octanol, analytical determination of the partition coefficient according to guidelines was not possible. Thus the partition coefficient was calculated with the program KOWWIN v1.68 - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Analytical method:
- other: due to the insolubility of the test item in aqueous or organic solvents, there is no analytical determination possible
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 9
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- calculated
- Details on results:
- The partition coefficient was calculated.
- Executive summary:
Because of the insolubility of the test item in any applicable solvent an experimental determination of the partition coefficient was not possible. Therefore the partition coefficient (n-octanol/water) was estimated based on calculation with the program KOWWIN v1.68 (part of EPI Suite)
The partition coefficient log Powof the test item was estimated to be:
log POW=9.0
Reference
Preliminary visual estimation of the n-octanol solubility
Defined amounts of the test item were stirred with increasing volumes of n-octanol at room temperature and visually checked for any undissolved parts. As the test mixtures showed a turbidity, the 2nddiluted mixture (3 mg/100 mL) was filtrated over double HPLC-filter, in order to decide whether the test item was dissolved or not.
Table1: Results of the preliminary visual estimation of the n-octanol solubility
Amount of test item [mg] |
Added volume of n-octanol [mL] |
Total volume of n-octanol [mL] |
Stirring time [h] |
Appearance of mixture |
3.0 |
10 |
10 |
2.5 |
Turbid, slightly blue |
90 |
100 |
19 |
Turbid slightly blue; after filtration: clear, slightly violet |
According to the preliminary test, the solubility of the test item in n-octanol is below 30 mg/L (without correction for the purity).
Discussion
Because of the low solubility of the test item in water (see project 20150044.05) and in n-octanol the HPLC method or the flask method would be the appropriate method for the determination of the partition coefficient. However, this method could not be applied because the test item was not soluble in any applicable solvent. Therefore, there was no appropriate analytical method for the determination of the concentration of the test item. Thus the partition coefficient was calculated with the program KOWWIN v1.68 (part of EPI Suite)to be: log KOW = 9.02.
Description of key information
The partition coefficient of the test item was calculated to log Kow = 9.02
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 9
- at the temperature of:
- 20 °C
Additional information
Because of the insolubility of the test item in any applicable solvent an experimental determination of the partition coefficient was not possible. Therefore the partition coefficient (n-octanol/water) was estimated based on calculation with the program KOWWIN v1.68 (part of EPI Suite)
The partition coefficient log Kowof the test item was estimated to be:
log KOW=9.0
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