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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Vapour pressure

Currently viewing:

Administrative data

Endpoint:
vapour pressure
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:
other: Estimation software
Title:
Estimation Programs Interface Suite for Microsoft Windows, v4.11
Author:
US EPA
Year:
2012
Bibliographic source:
United States Environmental Protection Agency, Washington DC, USA; November 2012

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

Vapour pressureopen allclose all
Test no.:
#1
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Sodium taurocholate vapor pressure
Test no.:
#2
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Sodium taurodeoxycholate vapor pressure
Test no.:
#3
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Sodium glycocholate vapor pressure
Test no.:
#4
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Sodium cholate vapor pressure
Test no.:
#5
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Sodium glycodeoxycholate vapor pressure
Test no.:
#6
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Glycochenodeoxycholic Acid vapor pressure
Test no.:
#7
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Taurochenodeoxycholic Acid vapor pressure
Test no.:
#8
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Chenodeoxycholic acid vapor pressure
Test no.:
#9
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: Bilirubin vapor pressure

Applicant's summary and conclusion

Conclusions:
MPBPVP (v1.43) of EpiSuite v4.1 predicted a vapor pressure of Bile, Hydrolyzates component's and summarized below, reported in-place of the EpiWin/Qsar for the UVCB substance:
Sodium taurocholate: 4.38E-30 mm Hg
Sodium taurodeoxycholate: 8.89E-28 mm Hg
Sodium glycocholate: 1.29E-27 mm Hg       
Sodium cholate: 4.87E-023 mmHg
Sodium glycodeoxycholate: 2.05E-25 mmHg
Glycochenodeoxycholic Acid: 8.36E-18 mmHg at 25°C
Taurochenodeoxycholic Acid: 5.19E-21 mmHg at 25°C
Chenodeoxycholic acid: 3.85E-012 mmHg at 25°C
Bilirubin: 1.63E-23 mmHg at 25°C
Executive summary:

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

Sodium taurocholate: 4.38E-30 mm Hg

Sodium taurodeoxycholate: 8.89E-28 mm Hg

Sodium glycocholate: 1.29E-27 mm Hg       

Sodium cholate: 4.87E-023 mmHg

Sodium glycodeoxycholate: 2.05E-25 mmHg

Glycochenodeoxycholic Acid: 8.36E-18 mmHg at 25°C

Taurochenodeoxycholic Acid: 5.19E-21 mmHg at 25°C

Chenodeoxycholic acid: 3.85E-012 mmHg at 25°C

Bilirubin: 1.63E-23 mmHg at 25°C