Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 604-595-3 | CAS number: 147650-54-2
- 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
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- 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
-ACD/Percepta
2. MODEL
- Advanced chemistry devlopmnent, INc.; Pharma Algorithms, Inc., Version 2016
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(C1N(C)CC(CCC)C1)NC(C2OC(SC)C(O)C3C2OC(C)(C)O3)C(Cl)C
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 Activity Relationship models. OECD Series on testing and Assessment N° 69. ENV/JM/MONO(2007)2.
5. APPLICABILITY DOMAIN
ACD/Percepta : Reliability Index (RI) from 0 (not reliable) to 1(fully reliable)
6. ADEQUACY OF THE RESULT
ACD/Percepta: oral toxicity on rat: moderate reliable
from the evaluation of result, the target compound was predicted to be orally toxic on rat and the final predisction was assessed as moderate reliable.
Data source
Reference
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
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:
- (2S,4R)-N-[(1S,2S)-1-[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(methylsulfanyl)-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-chloropropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
- EC Number:
- 604-595-3
- Cas Number:
- 147650-54-2
- Molecular formula:
- C21H37ClN2O5S
- IUPAC Name:
- (2S,4R)-N-[(1S,2S)-1-[(3aS,4R,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(methylsulfanyl)-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-chloropropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
Constituent 1
Test animals
- Species:
- rat
- Strain:
- not specified
- Remarks:
- this is a (Q)SAR in silico study
- Sex:
- not specified
Administration / exposure
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Remarks:
- this is a (Q)SAR in silico study
- Control animals:
- not specified
Results and discussion
Effect levels
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- ca. 420 other: mg/kg
- Based on:
- other: (Q)SAR in silico prediction
Any other information on results incl. tables
This study was designed 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 | Prediction call | Reliability Assessment |
Acute oral toxicity (rat) | LD50 = 420 mg/kg | Moderate reliable |
Applicant's summary and conclusion
- Interpretation of results:
- Category 1 based on GHS criteria
- Conclusions:
- ACUTE ORAL TOXICITY
prediction call: LD50= 420 mg/kg
reliability assesssment: moderate reliable - Executive summary:
The acute oral toxicity of the target compound was predicted employing ACD/Percepta model that provides LD50 predictions for rat by oral administration routes, based on the GALAS methodology. Estimation of the RI takes into account two aspects: similarity of the tested compound to the training and the consistency of experimental values for similar compounds. In the weight of evidence assessment only reliable predictions are to be taken into account. In the case of the target methyl 7-chloro-6,7,8- trideoxy-3,4-O-isopropylidene-6-{[(4R)-1-methyl-4-propyl-L-propyl]amino}-1-thio-L-threo-α-D-galacto-octopyranoside ACD/Percepta provided an LD50 prediction equal to 420 mg/kg so the prediction is assessed as moderate reliable.
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.