Registration Dossier
Registration Dossier
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EC number: 214-071-2 | CAS number: 1077-28-7
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- 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
EPI Suite
2. MODEL (incl. version number)
Vapor Pressure (EPISUITE) 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: Vapor pressure
- Unambiguous algorithm:
- Antoine method
- modified Grain method
- Mackay method
- 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-
-CH2- (ring)
>CH- (ring)
-COOH (acid)
-S- (ring)
- Similarity with analogues in the training set: na
- Other considerations (as appropriate): na
6. ADEQUACY OF THE RESULT
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 QSAR Guideline
- GLP compliance:
- no
- Type of method:
- other: calculation
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
Vapour pressureopen allclose all
- Key result
- Test no.:
- #1
- Temp.:
- ca. 20 °C
- Vapour pressure:
- 1.68 hPa
- Test no.:
- #2
- Temp.:
- ca. 25 °C
- Vapour pressure:
- 1.26 mm Hg
Applicant's summary and conclusion
- Conclusions:
- alpha-Lipoic acid has a vapour pressure of 1.68 hPa at 20°C
- Executive summary:
alpha-Lipoic acid has a vapour pressure of 1.68 hPa at 20°C
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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