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Registration Dossier
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EC number: 273-997-5 | CAS number: 69430-20-2
Water solubility
Administrative data
- Endpoint:
- water solubility
- 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:
- 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 WSKOW v1.42.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
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
Water solubilityopen allclose all
- Water solubility:
- 27 310 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Sodium taurocholate
- Water solubility:
- 1 682 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Sodium taurodeoxycholate
- Water solubility:
- 11 580 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Sodium glycocholate
- Water solubility:
- 3 520 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Sodium cholate
- Water solubility:
- 711.2 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Sodium glycodeoxycholate
- Water solubility:
- 28.21 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Glycochenodeoxycholic Acid
- Water solubility:
- 34.18 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Taurochenodeoxycholic Acid
- Water solubility:
- 2.414 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Chenodeoxycholic acid
- Water solubility:
- 0.01 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in WSKOW v1.42
- Remarks:
- Bilirubin
- Details on results:
- see QPRF/QMRF
Applicant's summary and conclusion
- Conclusions:
- Water Solubility Estimate from Log Kow (WSKOW v1.42):
Sodium taurocholate: 27310 mg/L at 25 °C
Sodium taurodeoxycholate: 1682 mg/L at 25 °C
Sodium glycocholate: 11580 mg/L at 25 °C
Sodium cholate: 3520 mg/L at 25°C mg/L at 25°C
Sodium glycodeoxycholate: 711.2 mg/L at 25°C
Glycochenodeoxycholic Acid: 28.21 mg/L at 25°C
Taurochenodeoxycholic Acid: 34.18 mg/L at 25°C
Chenodeoxycholic acid: 2.414 mg/L at 25°C
Bilirubin: 0.009882 mg/L - Executive summary:
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Sodium taurocholate: 27310 mg/L at 25 °C
Sodium taurodeoxycholate: 1682 mg/L at 25 °C
Sodium glycocholate: 11580 mg/L at 25 °C
Sodium cholate: 3520 mg/L at 25°C mg/L at 25°C
Sodium glycodeoxycholate: 711.2 mg/L at 25°C
Glycochenodeoxycholic Acid: 28.21 mg/L at 25°C
Taurochenodeoxycholic Acid: 34.18 mg/L at 25°C
Chenodeoxycholic acid: 2.414 mg/L at 25°C
Bilirubin: 0.009882 mg/L
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