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Diss Factsheets
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EC number: 234-030-2 | CAS number: 10500-57-9
- 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:
- weight of evidence
- Study period:
- 2018
- Reliability:
- 1 (reliable without restriction)
- 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 LD50 Rat Oral
2.MODEL (INCL.VERSION NUMBER):
ACD/Percepta 2017, LD50 Rat Oral v.1.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1CCC2=C(C1)C=CC=N2
4.SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:
This above mentioned tool was selected according to the OECD Guidance Documents on the Validation of (Q)SAR Models:
-Document on the Validation of (Quantitative) Structure Acitivity Relationship models; OECD series on testing and assessment N°69. ENV/JM/MONO(2007)2
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 target compound falls within the model applicability domain. Estimation of the RI takes into account the following two aspects: i) similarity of the tested compound to the training set and ii) the consistency of experimental values for similar compounds. For RI values lower than 0.3 the target compound is considered outside the model AD and the prediction is assessed as not reliable.
6. ADEQUACY OF THE RESULT
The QSAR prediction for Acute oral/rat LD50 was assessed as moderately reliable.
Data source
Reference
- Reference Type:
- other: in silico prediction
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: OECD Series on testing and Assessment N° 69.
- Version / remarks:
- ENV/JM/MONO (2007)2
- Deviations:
- not specified
Test material
- Reference substance name:
- 5,6,7,8-tetrahydroquinoline
- EC Number:
- 234-030-2
- EC Name:
- 5,6,7,8-tetrahydroquinoline
- Cas Number:
- 10500-57-9
- Molecular formula:
- C9H11N
- IUPAC Name:
- 5,6,7,8-tetrahydroquinoline
Constituent 1
Results and discussion
Effect levels
- Key result
- Dose descriptor:
- LD50
- Effect level:
- 1 300 mg/kg bw
Any other information on results incl. tables
This study was designated to generate estimated "in silico"(non-testing) data to be used for the hazard assessment of the substance.
The table below shows the result obtained:
ENDPOINT |
RELIABILITY INDEX |
RELIABILITY ASSESSMENT |
LD50(rat) = 1300 mg/kg |
0.58 |
Moderate Reliable |
Applicant's summary and conclusion
- Interpretation of results:
- Category 4 based on GHS criteria
- Conclusions:
- ACUTE TOX. cat.4
prediction call: LD50= 1300 mg/kg
reliability assessment: moderate reliable - Executive summary:
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 equal to 0.58.
The identified analogues of 5,6,7,8-tetrahydroquinoline exhibit moderate similarity with respect to 5,6,7,8-tetrahydroquinoline (similarity index ranging from 0.70 to 0.82), meaning that the target is moderately represented in the training set of the model. Experimental LD50 values for the traing set analogues are in the range 330 – 6700 mg/kg.
For the target, a reliability index equal to 0.58 was calculated, corresponding to a moderate reliable prediction. In fact, a limited uncertainty was associated to the LD50prediction, due to the following main issue experimental data of structural analogues: wide range of LD50values (330 – 6700 mg/kg).
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