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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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
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

Constituent 1
Chemical structure
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
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