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EC number: 614-590-8 | CAS number: 68552-19-2
- 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)
Description of key information
Log Pow > 10 (QSAR models: VEGA / ALogP version 1.0.0 and EPI Suite / KOWWIN version 1.68)
Key value for chemical safety assessment
Additional information
Overall results
Table 1: For the five evaluated components of the substance, the Log Pow values as estimated by the VEGA/ALogP and EPI Suite/KOWWIN models are reported. When relevant, the two most similar substances identified by VEGA are also included (using their CAS number), together with their similarity degree with the target component, experimental Log Pow values and the predictions obtained by the QSAR models.
Evaluation of |
Molecule / CAS |
Similarity degree |
Experimental Log Pow |
VEGA / ALogP |
EPI Suite / KOWWIN |
C36dimers_2EH |
Target |
- |
n.a. |
18.65 |
22.012 |
|
|
|
|
|
|
2EH-C36FA-NPG-C36FA-2EH |
Target |
- |
n.a. |
31.99 |
38.3164 |
|
|
|
|
|
|
C54trimers_2EH |
Target |
- |
n.a. |
29.83 |
33.7226 |
|
|
|
|
|
|
C18:1_2EH |
Target |
- |
n.a. |
10.1 |
11.3799 |
1120-34-9 |
0.949 |
9.32 |
8.911 |
9.9801 |
|
20292-08-4 |
0.912 |
8.03 |
7.81 |
8.6483 |
|
|
|
|
|
|
|
C18:1_NPG |
Target |
- |
n.a. |
7.46 |
8.4042 |
1120-34-9 |
0.91 |
9.32 |
8.911 |
9.9801 |
|
112-62-9 |
0.897 |
7.45 |
7.086 |
8.0157 |
Discussion
The first three components are characterized by high molecular weight and long aliphatic carbon chains; these characteristics place them outside the applicability domain of both ALogP and KOWWIN models. The complete absence of structural analogues among the six most similar substances identified by VEGA within the models’ dataset (VEGA uses KOWWIN’s dataset to search for analogues) confirms the applicability domain incompliance. The obtained predictions cannot be used as specific values, it is however reasonable to estimate the components’ Log Pow to be > 10.
For the two smallest components (C28:1_2EH and C18:1_NPG), based on good models’ performances on the most similar substances, the predicted Log Pow values can be used. Component C18:1_2EH supports a final evaluation for the Log Pow of the whole substance to be > 10. Both models predicted a Log Pow < 10 for component C18:1_NPG; this does not however affect the evaluation obtained so far for the whole substance (Log Pow > 10) mainly due to the substance’s composition (see section 1.2 Composition).
Conclusion
Considering the results obtained for the target components and, when available, the similar substances, a Log Pow value > 10 can be considered as a reasonable estimation for the whole substance.
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