Registration Dossier
Registration Dossier
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EC number: 247-391-6 | CAS number: 25985-57-3
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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- The KOWWIN used for estimaton of the log P is suitable for the substance. The molecular weight is in the range of the model. The fragment of sulfonic acid and amidino fragmeent are also mentioned in the data set used for validation and training of KOWWIN. So the results for the estimated log Pow can be treated as reliable.
Data source
Reference
- Reference Type:
- other: QSAR results
- Title:
- EPI Suite SETU
- Author:
- N.N.
- Year:
- 2 017
- Bibliographic source:
- EPI Suite (v4.11)
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- The Partion coefficient is estimated by using EPI Suite v4.11 on the molecular structure of the substance.
Test material
- Reference substance name:
- 2-(2-sulphonatoethyl)isothiouronium
- EC Number:
- 247-391-6
- EC Name:
- 2-(2-sulphonatoethyl)isothiouronium
- Cas Number:
- 25985-57-3
- Molecular formula:
- C3H8N2O3S2
- IUPAC Name:
- 2-(carbamimidoylsulfanyl)ethane-1-sulfonic acid
- Test material form:
- solid: bulk
- Details on test material:
- pure substance
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- -2.49
- Remarks on result:
- not determinable because of methodological limitations
Applicant's summary and conclusion
- Conclusions:
- The substance shows an estimated log Kow of -2.49 (EPI Suite v4.11, KOWWIN v1.68)
- Executive summary:
The substance shows an estimated log Kow of -2.49 (EPI Suite v4.11, KOWWIN v1.68)
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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