Registration Dossier
Registration Dossier
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EC number: 611-821-4 | CAS number: 5934-29-2
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
Referenceopen allclose all
- Reference Type:
- other: Database
- Title:
- Aquasol Database of Aqueous Solubility
- Author:
- Yalkowsky, SH and Dannenfelser, RM
- Year:
- 1 992
- Bibliographic source:
- Aquasol Database of Aqueous Solubility. Version 5. College of Pharmacy, University of Arizona - Tucson, AZ
- 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:
- L-Histidine Hydrochloride Monohydrate
- EC Number:
- 611-821-4
- Cas Number:
- 5934-29-2
- Molecular formula:
- C6-H9-N3-O2.Cl-H.H2-O
- IUPAC Name:
- L-Histidine Hydrochloride Monohydrate
- Test material form:
- solid: crystalline
Constituent 1
- Specific details on test material used for the study:
- SMILES : O=C(O)C(N)Cc(ncn1)c1
Results and discussion
Water solubilityopen allclose all
- Key result
- Water solubility:
- ca. 45 600 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available
- Remarks:
- Exp. WSol
- Key result
- Water solubility:
- 419 300 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in QSAR prediction
- Remarks:
- WSKOW v1.42 Result
- Details on results:
- see QPRF/QMRF
Applicant's summary and conclusion
- Conclusions:
- CAS# 71-00-1 acid form; measured water solubility was 4.6E4 mg/L (from EpiSuite Yalkowsky, SH& Dannenfelser, RM 1992), the estimated water solubility (WSKOW v1.42) was 4.193E5 mg/L
- Executive summary:
CAS# 71-00-1 acid form; measured water solubility was 4.6E4 mg/L (from EpiSuite Yalkowsky, SH& Dannenfelser, RM 1992), the estimated water solubility (WSKOW v1.42) was 4.193E5 mg/L
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