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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
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

Referenceopen allclose all

Reference Type:
publication
Title:
Atom/fragment contribution method for estimating octanol-water partition coefficients.
Author:
Meylan, WM and Howard, PH
Year:
1995
Bibliographic source:
J. Pharm. Sci. 84: 83-92
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: REACH 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 KOWWIN v1.68 of EpiSuite v4.1. QSAR calculation is based on the fragment constant methodology.
GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

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

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
ca. -2.14
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Sodium taurocholate
Type:
log Pow
Partition coefficient:
ca. -0.6
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Sodium taurodeoxycholate
Type:
log Pow
Partition coefficient:
ca. -1.32
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Sodium glycocholate
Type:
log Pow
Partition coefficient:
-0.29
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Sodium cholate
Type:
log Pow
Partition coefficient:
0.22
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Sodium glycodeoxycholate
Type:
log Pow
Partition coefficient:
ca. 3.95
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Glycochenodeoxycholic Acid
Type:
log Pow
Partition coefficient:
ca. 1.55
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Taurochenodeoxycholic Acid
Type:
log Pow
Partition coefficient:
ca. 5.06
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
Chenodeoxycholic acid
Type:
log Pow
Partition coefficient:
ca. 5.04
Temp.:
25 °C
Remarks on result:
other: pH not available in QSAR prediction
Remarks:
bilirubin
Details on results:
see QPRF/QMRF

Applicant's summary and conclusion

Conclusions:
QSAR using KOWWIN v1.68 of EpiSuite v4.1 predicted log Pow of Bile, Hydrolyzates component's and summarized below, reported in-place of the EpiWin/QSAR for the UVCB substance:
Sodium taurocholate: -2.14
Sodium taurodeoxycholate: -0.6
Sodium glycocholate: -1.32
Sodium cholate: -0.29
Sodium glycodeoxycholate: 0.22
Glycochenodeoxycholic Acid: 3.95
Taurochenodeoxycholic Acid: 1.55
Chenodeoxycholic acid: 5.06
Bilirubin: 5.04

Executive summary:

QSAR using KOWWIN v1.68 of EpiSuite v4.1 predicted log Pow of Bile, Hydrolyzates component's and summarized below, reported in-place of the EpiWin/QSAR for the UVCB substance:

Sodium taurocholate: -2.14

Sodium taurodeoxycholate: -0.6

Sodium glycocholate: -1.32

Sodium cholate: -0.29

Sodium glycodeoxycholate: 0.22

Glycochenodeoxycholic Acid: 3.95

Taurochenodeoxycholic Acid: 1.55

Chenodeoxycholic acid: 5.06

Bilirubin: 5.04