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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 273-997-5 | CAS number: 69430-20-2
- 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
Melting point / freezing point
Administrative data
- Endpoint:
- melting point/freezing point
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 24May2018
- 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:
- Please refer to QPRF/QMRF documentation for detailed information on model suitability.
Data source
Reference
- Reference Type:
- publication
- Title:
- A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques.
- Author:
- Joback K.G.
- Year:
- 1 982
- Bibliographic source:
- Stevens Institute of Technology, submitted to the Dept. of Chem. Eng. for M.S. Degree at the Massachusetts Institute of Technology in June 1984.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- Mat 2018
- Principles of method if other than guideline:
- QSAR prediction using MPBPVP (v1.43) of EpiSuite v4.1. QSAR calculation is based on the weighted value of the adapted Jaback Method, Gold and Ogle Method and Joback; Gold, Ogle Methods.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
Test material
- Reference substance name:
- Bile, hydrolyzates
- EC Number:
- 273-997-5
- EC Name:
- Bile, hydrolyzates
- Cas Number:
- 69430-20-2
- Molecular formula:
- Unspecified
- IUPAC Name:
- Bile, hydrolyzates
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- Sodium taurocholate: C42C3C(C(CC3)C(CCC(=O)NCCS(=O)(=O)O([Na]))C)(C(CC4C1(C(CC2O)CC(CC1)O)C)O)C
Sodium taurodeoxycholate: CC(CCC(=O)NCCS(=O)(=O)O([Na]))C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
Sodium glycocholate: C1C2C3C(C4(C(CC(O)CC4)CC3O)C)CC(C2(C(C(CCC(=O)(NCC(=O)O([Na])))C)C1)C)O
Sodium cholate:CC(CCC(=O)O([Na]))C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
Sodium glycodeoxycholate: CC(CCC(=O)NCC(=O)O([Na]))C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
Glycochenodeoxycholic Acid: C1C2C3C(C4(C(CC(O)CC4)CC3O)C)CCC2(C(C(CCC(=O)(NCC(=O)(O)))C)C1)C
Taurochenodeoxycholic Acid: CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
Chenodeoxycholic acid: CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Bilirubin:C=4(C(NC(=O)(C4C=C))=Cc1c(c(c(Cc2c(CCC(=O)(O))c(C)c(C=C3C(C=C)=C(C)C(=O)N3)n2)n1)CCC(=O)O)C)C
Results and discussion
Melting / freezing pointopen allclose all
- Melting / freezing pt.:
- 349.84 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Sodium taurocholate
- Melting / freezing pt.:
- 349.84 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Sodium taurodeoxycholate
- Melting / freezing pt.:
- 349.84 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Sodium glycocholate
- Melting / freezing pt.:
- 324.96 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Sodium cholate
- Melting / freezing pt.:
- 349.84 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Sodium glycodeoxycholate
- Melting / freezing pt.:
- 272.24 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Glycochenodeoxycholic Acid
- Melting / freezing pt.:
- 301.83 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Taurochenodeoxycholic Acid
- Melting / freezing pt.:
- 216.44 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Chenodeoxycholic acid
- Melting / freezing pt.:
- 349.84 °C
- Remarks on result:
- other: modelled data
- Remarks:
- Bilirubin
Any other information on results incl. tables
See QPRF/QMRF
Applicant's summary and conclusion
- Conclusions:
- MPBPVP (v1.43) of EpiSuite v4.1 predicted a melting point of Bile, Hydrolyzates component's and summarized below, reported in-place of the EpiWin/QSAR for the UVCB substance:
Sodium taurocholate:349.84 °C
Sodium taurodeoxycholate: 349.84 °C
Sodium glycocholate: 349.84 °C
Sodium cholate: 324.96 °C
Sodium glycodeoxycholate: 349.84 °C
Glycochenodeoxycholic Acid: 272.24 °C
Taurochenodeoxycholic Acid: 301.83 °C
Chenodeoxycholic acid: 216.44 °C
Bilirubin: 349.84 - Executive summary:
MPBPVP (v1.43) of EpiSuite v4.1 predicted a melting point of Bile, Hydrolyzates component's and summarized below, reported in-place of the EpiWin/QSAR for the UVCB substance:
Sodium taurocholate: 349.84 °C
Sodium taurodeoxycholate: 349.84 °C
Sodium glycocholate: 349.84 °C
Sodium cholate: 324.96 °C
Sodium glycodeoxycholate: 349.84 °C
Glycochenodeoxycholic Acid: 272.24 °C
Taurochenodeoxycholic Acid: 301.83 °C
Chenodeoxycholic acid: 216.44 °C
Bilirubin: 349.84
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.