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Registration Dossier
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EC number: 273-997-5 | CAS number: 69430-20-2
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
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