Registration Dossier
Registration Dossier
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EC number: 214-071-2 | CAS number: 1077-28-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2021
- 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:
- 1. SOFTWARE
EPISUIT (LOG KOW)
2. MODEL (incl. version number)
V. 1.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- SMILES: S(SC1CCCCC(=O)O)CC1
- Formular: C8H14O2S2
- Mol WT: 206.32
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint: Log Kow
- Unambiguous algorithm: Fragments
- Defined domain of applicability: na
- Appropriate measures of goodness-of-fit and robustness and predictivity: na
- Mechanistic interpretation: na
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: na
- Structural and mechanistic domains:
-CH2- (aliphatic carbon)
-CH (aliphatic carbon)
-COOH (acid, aliphatic attach)
-SS- (disulfide)
- Similarity with analogues in the training set: na
- Other considerations (as appropriate): na
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guideline on QSAR
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 5-(dithiolan-3-yl)valeric acid
- EC Number:
- 214-071-2
- EC Name:
- 5-(dithiolan-3-yl)valeric acid
- Cas Number:
- 1077-28-7
- Molecular formula:
- C8H14O2S2
- IUPAC Name:
- 5-(1,2-dithiolan-3-yl)pentanoic acid
- Reference substance name:
- unknown
- IUPAC Name:
- unknown
- Reference substance name:
- Water
- EC Number:
- 231-791-2
- EC Name:
- Water
- Cas Number:
- 7732-18-5
- Molecular formula:
- H2O
- IUPAC Name:
- dihydrogen oxide
- Test material form:
- solid: bulk
- Details on test material:
- This composition is the usual techical grade of AlzChem AG. It will be used when test substance has this composition (or is very closed) or no specific information is available
Constituent 1
impurity 1
impurity 2
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 3.4
- Temp.:
- 25 °C
- Remarks on result:
- other: Temperature and pH not given by EPISUITE
Applicant's summary and conclusion
- Conclusions:
- Coefficient: n-Octanol/Water calculated by EPISUITE is 3.40
- Executive summary:
Coefficient: n-Octanol/Water calculated by EPISUITE is 3.40
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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