Registration Dossier
Registration Dossier
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EC number: 230-908-4 | CAS number: 7365-82-4
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:
- 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: 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 calculation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- N-(carbamoylmethyl)taurine
- EC Number:
- 230-908-4
- EC Name:
- N-(carbamoylmethyl)taurine
- Cas Number:
- 7365-82-4
- Molecular formula:
- C4H10N2O4S
- IUPAC Name:
- N-(carbamoylmethyl)taurine
- Test material form:
- solid
Constituent 1
- Specific details on test material used for the study:
- SMILES: O=C(N)CNCCS(=O)(=O)O
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- -4.49
- Temp.:
- 25 °C
- Remarks on result:
- other: modelled data
- Remarks:
- pH not available in QSAR prediction
Applicant's summary and conclusion
- Conclusions:
- KOWWIN v.1.68 of EpiSuite v4.1 predicted a partition coefficient for N-(carbamoylmethyl)taurine to be log Kow = -4.4903.
- Executive summary:
KOWWIN v.1.68 of EpiSuite v4.1 predicted a partition coefficient for N-(carbamoylmethyl)taurine to be log Kow = -4.4903.
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