Registration Dossier

Administrative data

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
03.03.2003
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI Suite

2. MODEL (incl. version number)
MPBPWIN 1.40

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
[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:
2003
Report Date:
2003

Materials and methods

Test guideline
Qualifier:
no guideline required
Version / remarks:
QSAR calculation
Principles of method if other than guideline:
calculation
GLP compliance:
no
Type of method:
other: QSAR

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
impurity
Type:
impurity
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

Results and discussion

Vapour pressureopen allclose all
Key result
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0.96 mm Hg
Remarks on result:
other: Modified Granin Method
Temp.:
ca. 25 °C
Vapour pressure:
ca. 1.15 mm Hg
Remarks on result:
other: Antoine Method
Temp.:
ca. 25 °C
Vapour pressure:
ca. 1.37 mm Hg
Remarks on result:
other: Mackay Method

Any other information on results incl. tables

Selected Vapour Pressure: 0.96 mm Hg (Modified Grain Method) = 1.28 hPa

Applicant's summary and conclusion

Conclusions:
Calculated Vapor Pressure is 0.96 mm Hg (1.28 hPa)
Executive summary:

The preferred method to determine Vapour Pressure for solids is the Modified Grain Method.

Calculated Vapor Pressure is 0.96 mm Hg (1.28 hPa)