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EC number: 273-997-5 | CAS number: 69430-20-2
Partition coefficient
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:
- 1 995
- 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:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington DC, USA; November 2012
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- 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 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
Constituent 1
- 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
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