Registration Dossier

Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11.
Author:
US EPA
Year:
2002
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA.

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:
May 2008
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

Boiling pointopen allclose all
Boiling pt.:
928.06 °C
Remarks on result:
other: modelled data
Remarks:
Sodium taurocholate boiling point
Boiling pt.:
891.72 °C
Remarks on result:
other: modelled data
Remarks:
Sodium taurodeoxycholate
Boiling pt.:
859.98 °C
Remarks on result:
other: modelled data
Remarks:
Sodium glycocholate
Boiling pt.:
740.53 °C
Remarks on result:
other: modelled data
Remarks:
Sodium cholate
Boiling pt.:
823.84 °C
Remarks on result:
other: modelled data
Remarks:
Sodium glycodeoxycholate
Boiling pt.:
627.67 °C
Remarks on result:
other: modelled data
Remarks:
Glycochenodeoxycholic Acid
Boiling pt.:
691.03 °C
Remarks on result:
other: modelled data
Remarks:
Taurochenodeoxycholic Acid
Boiling pt.:
508.23 °C
Remarks on result:
other: modelled data
Remarks:
Chenodeoxycholic acid
Boiling pt.:
929.67 °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 boiling point of Bile, Hydrolyzates component's and summarized below, reported in-place of the EpiWin/QSAR for the UVCB substance:
Sodium taurocholate:928.06 °C
Sodium taurodeoxycholate:891.72 °C
Sodium glycocholate:859.98 °C
Sodium cholate:740.53 °C
Sodium glycodeoxycholate:823.84 °C
Glycochenodeoxycholic Acid: 627.67 °C
Taurochenodeoxycholic Acid: 691.03 °C
Chenodeoxycholic acid: 508.23 °C
Bilirubin: 929.67
Executive summary:

MPBPVP (v1.43) of EpiSuite v4.1 predicted a boiling point of Bile, Hydrolyzates component's and summarized below, reported in-place of the EpiWin/QSAR for the UVCB substance:

Sodium taurocholate: 928.06 °C

Sodium taurodeoxycholate: 891.72 °C

Sodium glycocholate: 859.98 °C

Sodium cholate: 740.53 °C

Sodium glycodeoxycholate: 823.84 °C

Glycochenodeoxycholic Acid: 627.67 °C

Taurochenodeoxycholic Acid: 691.03 °C

Chenodeoxycholic acid: 508.23 °C

Bilirubin: 929.67 °C