Registration Dossier

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:
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

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