1,4-dioxane-2,5-dione

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017-05-12

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
EPISUITE v4.11
See attached justification

2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: C1C(=O)OCC(=O)O1
CAS: 502-97-6

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information about the used model please refer to the attached justification.

5. APPLICABILITY DOMAIN
For detailed information about the used model please refer to the attached justification.

6. ADEQUACY OF THE RESULT
For detailed information about the used model please refer to the attached justification.

Data source

Reference

Reference Type:

other: QSAR prediction report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

Software tool(s) used including version: The Estimation Programs Interface (EPI) SuiteTM v4.1
- Model(s) used: MPBPWIN v1.43 (September 2010)
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

GLP compliance:

no

Type of method:

other: QSAR prediction

Remarks:

MPBPWIN Program, Version 1.43, Syracuse Research Cor-poration

Test material

Test material information

1

Reference substance name:

1,4-dioxane-2,5-dione

EC Number:

207-954-9

EC Name:

1,4-dioxane-2,5-dione

Cas Number:

502-97-6

Molecular formula:

C4H4O4

IUPAC Name:

1,4-dioxane-2,5-dione

Test material form:

other: not applicable for in silico study

Results and discussion

Vapour pressure

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

0.14 Pa

Remarks on result:

other: QSAR prediction

Applicant's summary and conclusion

Conclusions:

The present QSAR prediction was conducted with the EPISuite TM; MPBPWIN v1.43 software. The software uses three separate methods for vapour pressure prediction. However, the molecular weight is the main dose descriptor. The moelcular weight of 1,4-Dioxane-2,5-dione lies within the range of molecular weights obtained from the training sets. Thus, the prediction is considered to be reliable. The predicted vapour pressure of the test item is 0.14 Pa at 25°C.