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Diss Factsheets
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EC number: 230-589-1 | CAS number: 7209-38-3
- 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
Water solubility
Administrative data
- Endpoint:
- water solubility
- 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 Aqueous Solubility
The aqueous solubility of a chemical may be defined as the maximum amount of the chemical that will dissolve in pure water at a specified temperature. Above this concentration, two phases will exist if the organic chemical is a solid or a liquid at the system temperature: a saturated aqueous solution and a solid or liquid organic phase.
ACD/Percepta predicts three types of solubility:
## solubility as a function of pH (logS);
## solubility observed when adding pure compound to unbuffered water (logSw);
## intrinsic solubility or solubility for neutral form of compound (logS0).
The overall solubility in buffer at given pH is a function of the intrinsic solubility of the compound and its extent of ionization at that pH. Hence, the particular setup for logS predictions depends on the combination of settings for calculating logS0 and pKa.
Algorithms for Calculating Intrinsic Solubility
To calculate the solubility of the neutral form of a given chemical structure (logS0), one of the two available ACD/LogS0 models (Classic or GALAS), that is set as a Default LogP model is used. More information about ACD/LogS0 algorithm may be found in the ACD/LogS0 GALAS Technical information section.
ACD/LogS0 Classic algorithm has the following features:
## Compounds subdivided into classes with separate prediction equations for each, including new parameters for internal hydrogen bonds.
## The following parameters are used in correlation equations: boiling point, logP/logD, MW, Molar Volume (MV), Hydrogen Bonding (number of H-acceptors and H-donors in the molecule), and refractive index.
Algorithms for Calculating the Extent of Ionization
The ionization constants of the considered molecules are calculated using one of the two available pKa prediction algorithms (Classic or GALAS) that is set as a Default pKa model in ACD/Percepta settings. Further details of these algorithms may be found in the ACD/pKa Technical information section.
Data source
Reference
- Title:
- ACD/Labs Release 2016.2
- Year:
- 2 016
- Bibliographic source:
- ACD/Percepta - Water Solubility LogS
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
Test material
- Reference substance name:
- N,N'-bis(3-aminopropyl)piperazine
- EC Number:
- 230-589-1
- EC Name:
- N,N'-bis(3-aminopropyl)piperazine
- Cas Number:
- 7209-38-3
- Molecular formula:
- C10H24N4
- IUPAC Name:
- 3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine
Constituent 1
- Specific details on test material used for the study:
- SMILES : N(CCN(C1)CCCN)(C1)CCCN
Results and discussion
Water solubility
- Key result
- Water solubility:
- 5 455 g/L
- Temp.:
- 20 °C
- pH:
- 12.5
- Remarks on result:
- other:
- Remarks:
- QSAR predicted value
Any other information on results incl. tables
ACD/Percepta predicted that N,N'-Bis(3-aminopropyl)piperazine has a water solubility = 5455 g/L at pH12.5 (equilibrium).
Applicant's summary and conclusion
- Conclusions:
- ACD/Percepta predicted that N,N'-Bis(3-aminopropyl)piperazine has a water solubility = 5455 g/L at pH12.5 (equilibrium).
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