Registration Dossier

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:
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 WSKOW v1.42.
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

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