Registration Dossier
Registration Dossier
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EC number: 611-821-4 | CAS number: 5934-29-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 21 May 2018
- 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: 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
- 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
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:
- 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
- Details on test material:
- - Name: L-Histidine Hydrochloride Monohydrate (HHM)
- Appearance: White crystals or crystalline powder
- Batch: P817T011
- CAS no.: 5934-29-2
- Purity/Composition: 100.1%
- Molecular weight: 209.63 g/mol
- Test item storage: room temperature
- Expiry date: 31 October 2020
Constituent 1
- Specific details on test material used for the study:
- SMILES : O=C(O)C(N)Cc(ncn1)c1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. -3.32
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not available in QSAR prediction
- Details on results:
- see QPRF/QMRF
Applicant's summary and conclusion
- Conclusions:
- CAS# 71-00-1 acid form; measured -3.32 (from EpiSuite CHMELIK, J. et al 1991)
- Executive summary:
CAS# 71-00-1 acid form; measured -3.32 (from EpiSuite CHMELIK, J. et al 1991)
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