Registration Dossier

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:
1982
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:
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
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
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