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Diss Factsheets
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EC number: 230-745-9 | CAS number: 7300-34-7
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
: OASIS TIMES v2.27.19.13
2. MODEL (incl. version number) : Skin sensitization with autoxidation, v. 21.26
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : NCCCOCCCCOCCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Skin sensitization
- Unambiguous algorithm: Skin sensitization with autoxidation
- Defined domain of applicability: The LMC stepwise approach was used to define the applicability domain. It contains two layers: General properties requirements (log Kow, MW) and Structural domain (Atom Centered Fragments (ACFs)).
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Sensitivity = (predicted positive / observed positive) = 78 %
Specificity = (predicted negative / observed negative) = 77 %
Concordance = (correct predicted positive and negative chemicals in respect to all training set chemicals) = 78 %
- Mechanistic interpretation: The chemical fulfils the general properties requirements.
5. APPLICABILITY DOMAIN
- Structural and mechanistic domains:
Parameter domain: The chemical fulfils the general properties requirements.
Structural fragments domain: The chemical is in the interpolation structural space.
- Similarity with analogues in the training set: List of chemicals from local training sets are available in Appendix 4 of QPRF.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- May / July 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version:
OASIS TIMES v2.27.19.13
- Model(s) used: Skin sensitization with autoxidation v. 21.26
- Model description: see field 'Justification for non-standard information'
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- no
Test material
- Reference substance name:
- 3,3'-[butane-1,4-diylbis(oxy)]bispropanamine
- EC Number:
- 230-745-9
- EC Name:
- 3,3'-[butane-1,4-diylbis(oxy)]bispropanamine
- Cas Number:
- 7300-34-7
- Molecular formula:
- C10H24N2O2
- IUPAC Name:
- 3-[4-(3-aminopropoxy)butoxy]propan-1-amine
Constituent 1
Results and discussion
In vitro / in chemico
Results
- Key result
- Remarks on result:
- positive indication of skin sensitisation
Any other information on results incl. tables
Predicted value: Weak sensitizer
Concomitant predictions:
Transformation = Schiff base formation with aldehydes
Active alert = Aldehydes
Transformation performance = High, >= 60 % (n >= 5)
Alert performance = High, >= 60 % (n >= 5)
Vapour pressure, Pa = 0.057
Active is = Metabolite
Active model is = Skin Model Aldehydes
# activ transform = 76 (reduced activity)
Amount/Aduct/mol = 0.1869
Applicant's summary and conclusion
- Conclusions:
- Based on the OASIS TIMES prediction the test substance is a weak sensitizer.
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