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Diss Factsheets
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EC number: 211-754-7 | CAS number: 693-57-2
- 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
Skin irritation / corrosion
Administrative data
- Endpoint:
- skin irritation / corrosion
- Remarks:
- other: QSAR
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 30 June 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Calculation done according to a scientifically valid (Q)SAR model.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2011
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May/July 2008
- Deviations:
- no
- Principles of method if other than guideline:
- "Nonlinear ANN QSAR Model for Dermal Irritation", Model Version 10.10.2010
- GLP compliance:
- no
Test material
- Reference substance name:
- 12-aminododecanoic acid
- EC Number:
- 211-754-7
- EC Name:
- 12-aminododecanoic acid
- Cas Number:
- 693-57-2
- Molecular formula:
- C12H25NO2
- IUPAC Name:
- 12-aminododecanoic acid
- Details on test material:
- SMILES: O=C(O)CCCCCCCCCCCN (not used for prediction)
InChI: 1 S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-21(14)15/h1-11, 13H2,(H, 14, 15) (not used for prediction)
3D Mol file used for prediction
Constituent 1
Test system
- Details on study design:
- The Applicability domain (OECD principle 3)
Domains:
- descriptor domain
All descriptor values for 12-aminododecanoic acid fall in the applicability domain (training set value ± 30%).
-structural fragment domain
12-aminododecanoic acid is structurally rather similar to the training set compounds; the training set contains long aliphatic chains, carboxylic acid and amine functionalities. The training set contains compounds of similar size to the studied compound.
-mechanism domain
12-aminododecanoic acid is considered to be in the same mechanistic domain(s) as the molecules in the training set.
Structural Analogues
-undec-10-enoic acid
-11-aminoundecanoic acid
Considerations on structural analogues:
The structural analogues are rather similar to the studied compound. The key features in the structure for the studied compound are the two polar functional groups at either end of the aliphatic chain, resulting in a relatively low logP and high water solubility values. Similar compounds with just one polar group at the end of a long chain appear as stronger irritants. The analogues are considered to be within the same mechanistic domain as the studied molecule.
The uncertainty of the prediction (OECD principle 4)
The training set is not from one lab but a collection from several. However, previous and present successful modelling supports its consistency. The statistical quality of the model supports reliable predictions. Skin irritation is a difficult endpoint due to the multitude of possible chemical mechanisms in addition to the variations of permeability, the individual response of test animals may reduce accuracy as well. The studied compound is similar to the training set compounds, adding to prediction reliability. All structural analogues were evaluated correctly within the present model.
The prediction reliability is estimated as 85 %
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5):
Skin corrosion/irritation is believed to be underpinned by two aspects – reactivity and permeability. Different mechanisms based on chemical reactivity (depending on the chemical’s tendency to behave as an electron donor or acceptor) have been proposed/described. While some models have been designed that rely on the frontier orbital energies, logP, pKa and softness-hardness descriptors, the present model contains a variety of hydrogen bonding and charged surface area (describing the active sites of the molecule) descriptors to characterize the reactivity of the compounds with the epidermis. The complex nature of the ANN model does not allow direct interpretation of the descriptors addressed to the property. However, investigation of the trends in descriptor and endpoint values allows the finding of some trends. It can be roughly estimated that with the increase (slight negative correlation between the descriptors) of count of H-acceptor sites (AM1), HBCA H-bonding charged surface area (AM1), FHACA Fractional HACA (HACA/TMSA) (AM1) the property the PII values increase.
Results and discussion
Any other information on results incl. tables
The substance was predicted to have no skin irritation effects.
Applicant's summary and conclusion
- Interpretation of results:
- not classified
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The model predicts that the test material will not cause significant erythema/eschar or oedema, and also that no inflammation will persist to the end of the observation period. The test material can therefore be considered 'not irritating'.
- Executive summary:
The model predicts that the test material will not cause significant erythema/eschar or oedema, and also that no inflammation will persist to the end of the observation period. The test material can therefore be considered 'not irritating'.
The predicted value corresponds to "no category" classification as defined in Regulation (EC) No 1272/2008 on the classification, labelling and packaging of substances and mixtures (CLP Regulation).
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