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EC number: 813-152-5 | CAS number: 152261-44-4
- 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
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- SOFTWARE
ACD/Percepta
2. MODEL (incl. version number)
ACD/Labs Release 2016.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : N(CCN(C1)CCCN)(C1)CCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Introduction to the 1-Octanol/Water Partitioning Coefficient
The octanol-water partition coefficient, logPo/w, is a measure of a compound’s hydrophobicity, which in many cases correlates well with various other properties of that compound, such as:
## Extraction coefficients;
## Retention on the reversed phase (RP) layers;
## Transport and permeation through membranes;
## Interaction with biological receptors and enzymes;
## Toxicity;
## Biological potency.
Once you have obtained reliable logP values for a series of compounds, you are able to estimate many of their properties that correlate with logP.
Database of Experimental LogP Values
The main sources of experimental data, comprising the ACD/LogP DB were:
## Reference books: ## The Merck Index. An Encyclopedia of Chemicals, Drugs, and Biologicals, O'Neil, M.J., Smith, A., Heckelman, P.E., Budavari, S., Eds. 13th Edition, Merck & Co., Inc., Whitehouse Station, NJ, 2001
## Therapeutic Drugs, Dolery, C., Ed. 2nd Edition, Churchill Livingstone, New York, NY, 1999
## Clarke's Isolation and Identification of Drugs, Moffat, A.C., Jackson, J.V., Moss, M.S., Widdop, B., Eds. 2nd Edition, The Pharmaceutical Press, London, 1986
## Various articles from peer-reviewed scientific journals*
## Other public data sources (online databases, handbooks, etc.)
* - Articles reporting LogP models by other authors were the predominant type among analyzed literature, meaning that each publication contained larger collections of experimental data (usually in the order of tens or hundreds compounds) compiled from corresponding original experimental articles.
In ACD/Percepta, the internal database is directly accessible and searchable under Databases\LogP data source, where each compound is provided with available experimental LogP values and references to the original literature.
Data source
Reference
- Title:
- ACD/Labs Release 2017.2
- Year:
- 2 018
- Bibliographic source:
- ACD/Percepta ACD/LogP Classic
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, reaction products with 3-(triethoxysilyl)-1-propanamine
- EC Number:
- 813-152-5
- Cas Number:
- 152261-44-4
- Molecular formula:
- Unspecified
- IUPAC Name:
- Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, reaction products with 3-(triethoxysilyl)-1-propanamine
Constituent 1
- Specific details on test material used for the study:
- Smiles: NCCC[Si](OCC)(OCC)OCCOCCOCCO[Si](CCCN)(OCC)OCC
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.43
- Temp.:
- 25 °C
- pH:
- 12.5
- Remarks on result:
- other:
- Remarks:
- QSAR predictes value
Any other information on results incl. tables
ACD/Percepta predicted that the test item has a log P = 1.43 at 25°C.
Applicant's summary and conclusion
- Conclusions:
- ACD/Percepta predicted that the test item has a log P = 1.43 at 25°C.
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.