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Diss Factsheets
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EC number: 255-679-8 | CAS number: 42142-52-9
- 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
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
: ACD/Percepta
2. MODEL : (Advanced Chemistry Development, Inc., Pharma Algorithms, Inc., release 2017), GALAS methodology
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : OC(CCNC)c1ccccc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Defined endpoint: acute oral toxicity (rat).
This tool was selected according to the OECD Guidance Document on the validation of (Q)SAR models3 that describes generally accepted guidelines to evaluate if an in silico data is suitable for regulatory use.
In particular, this tool:
1) provides predictions for a defined endpoint;
2) is based on well defined algorithm;
3) assesses the prediction in terms of applicability domain;
4) provides models internally and externally
validated;
5) provides a mechanistic interpretation of the prediction, when possible.
5. APPLICABILITY DOMAIN
The applicability domain of predictions is assessed using the Reliability Index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted compound falls within the model applicability domain (RI>0.3). Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds.
The target compound is included in the applicability domain of the model since RI is greater than 0.3 (RI equal to 0.54).
ACD/Percepta displays up to 5 most structurally similar structures from the training set along with their experimental test results. The similarity of the target with respect to the training set compounds is analysed in terms of “property-specific” and structural similarity.
Five compounds were identified as analogues of the target, which exhibited moderate similarity with respect to the target (similarity index ranging from 0.64 to 0.68), meaning that the target compound is moderately represented in the training set of the model, and experimental LD50 values ranging from 300 mg/kg (Di-n-propylamine) to 460 mg/kg (Terodiline; Haloperidol metabolite CPHP).
6. ADEQUACY OF THE RESULT
The acute oral toxicity on rat QSAR prediction was assessed as adequate for regulatory purposes (Klimisch 2 – results derived from a valid QSAR model and falling into its applicability domain, with adequate and reliable documentation/justification).
Data source
Reference
- Title:
- ACD/Percepta
- Year:
- 2 017
- Bibliographic source:
- (Advanced Chemistry Development, Inc., Pharma Algorithms, Inc., release 2017)
Materials and methods
- Principles of method if other than guideline:
- QSAR predition
- GLP compliance:
- no
- Test type:
- other: QSAR
Test material
- Reference substance name:
- α-[2-(methylamino)ethyl]benzyl alcohol
- EC Number:
- 255-679-8
- EC Name:
- α-[2-(methylamino)ethyl]benzyl alcohol
- Cas Number:
- 42142-52-9
- Molecular formula:
- C10H15NO
- IUPAC Name:
- 3-(methylamino)-1-phenylpropan-1-ol
1
- Specific details on test material used for the study:
- OC(CCNC)c1ccccc1
Test animals
- Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
Results and discussion
Effect levels
- Dose descriptor:
- LD50
- Effect level:
- 570 mg/kg bw
Applicant's summary and conclusion
- Interpretation of results:
- Category 4 based on GHS criteria
- Conclusions:
- ACD/Percepta predicted a LD50 rat = 570 mg/kg.
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.