Registration Dossier

Administrative data

Endpoint:
vapour pressure
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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE

EPISUITEV4.1

2. MODEL (incl. version number)
Antoine Method; Mackay Method; Modified Grain Method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

O=C(c2cc(O)cc(O)c2)CNC(C)Cc1ccc(O)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Vapour pressure
- Unambiguous algorithm:
see MPBPWIN Help
- Defined domain of applicability:
prediction is derived from phy-chem properties

5. APPLICABILITY DOMAIN

- Descriptor domain:
see MPBPWIN Help; no domain available

6. ADEQUACY OF THE RESULT
Prediction demonstrates that an experimental determination of vapour pressure is not required, as the estimated vapour pressure is <10-5 Pa

Data source

Reference
Reference Type:
publication
Title:
EPI Suite Version 4.11
Year:
2012
Bibliographic source:
MPBPWIN - Antoine Method, Mackay method, Modified Grain Method

Materials and methods

Test guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Antoine Method, Mackay Method, Modified Grain Method

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
solid: particulate/powder
Specific details on test material used for the study:
SMILES: O=C(c2cc(O)cc(O)c2)CNC(C)Cc1ccc(O)cc1

Results and discussion

Vapour pressureopen allclose all
Key result
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: /QSAR predicted value; Antoine Method
Key result
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: /QSAR predicted value; MacKay Method
Key result
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Remarks on result:
other: /QSAR predicted value; modified Grain Method

Any other information on results incl. tables

MPBPWIN predicted that the test item has a vapour pressure

1.43 -12 mmHg (Antoine Method)

6.19 -11 mmHg (Mackay Method)

6.09 -9 mmHg (modified Grain Method)

Applicant's summary and conclusion

Conclusions:
The test item has a predicted vapour pressure of
1.43-12 mmHg (Antoine Method)
6.19-11 mmHg (Mackay Method)
6.09-9 mmHg (modified Grain Method)