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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
Endpoint summary
Administrative data
Description of key information
A QSAR prediction has been conducted for skin sensitization with OASIS TIMES. The substance fulfils the general properties requirements for the parameter and the structural fragment domain and is in the interpolation structural space. The predicted value for the substance is 'Weak Sensizizer' based on Schiff base formation with aldehydes and the active alert Aldehydes.
Due to the classification for Skin Corrosivity no further testing has been conducted.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- 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. - 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
- Key result
- Remarks on result:
- positive indication of skin sensitisation
- Conclusions:
- Based on the OASIS TIMES prediction the test substance is a weak sensitizer.
Reference
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
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
- Additional information:
QSAR Prediction (OASIS TIMES)
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
Butandiol-di(aminopropyl)-ether is classified as corrosive to skin. Hence, it is not required to perform a test analyzing the potential of the test substance to induce skin sensitization. However, many linear chain substances with amino groups on the alpha and omega carbon are known skin sensitizers. Examples are ethylenediamine (CAS 107-15-3), diethylenetriamine (CAS 111-40-0), tetraethylenepentamine (CAS 112-57-2) and pentaethylenehexamine (CAS 4067-16-7).Thus, skin sensitization is also expected for Butandiol-di(aminopropyl)-ether.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Additional information:
There are no data available indicating a respiratory sensitisation potential.
Justification for classification or non-classification
The resgistered substance is classified for skin corrosivity. Thus, in accordance with column 2 of REACH Annex VII, a sensitisation study does not need to be conducted. However, based on the structural alert for skin sensitisation, the registered susbstance is classified and labelled as skin sensitiser, category 1, H317 according to Regulation 1272/2008/EC (CLP).
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.
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