N,N'-[bicyclo[2.2.1]heptane-2,6-diylbis(methylene)]bis(2-cyanoacetamide)

Vapour pressure

Link to relevant study record(s)

Reference

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 (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

SOFTWARE
/ MODEL (incl. version number)
Mpbpwin v1.43 US EPA EPI SUITE Software

SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1(CC2C(CC1C2)CNC(=O)(CC(#N)))CNC(=O)(CC(#N))

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:
Vapour Pressure
- Unambiguous algorithm:
MPBPWIN estimates vapor pressure (VP) by three separate methods: (1) the Antoine method, (2) the modified Grain method, and (3) the Mackay method. The boiling point predicted using the same tool was used for estimation. As the substance is a soild, the most appropriate method is the modified grain method. Chapter 2 of Lyman (1985) describes the modified Grain method used by MPBPWIN.  This method is a modification and significant improvement of the modified Watson method.  It is applicable to solids, liquids and gases. An outline of the equations used can be found in the EPISUITE Mpbpvpwin help.

The modified Grain method is the most robust allround method currently available to predict the vapour pressure of a substance.

5. APPLICABILITY DOMAIN
- Descriptor domain:
- Structural and mechanistic domains:
The functional groups and structural featues are present in molecules included in the training set. However, fragment coefficients were not found.
- Similarity with analogues in the training set:
No similarity coefficients were calculated.
- Other considerations (as appropriate):
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points ... For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
  r2 = 0.949
  std deviation = 0.59
  avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data. Therefore, this study was assigned Klimmisch Score 3.

Qualifier:

no guideline available

Principles of method if other than guideline:

Method follows European Chemicals Agency Practical Guide on How to Use and Report QSARs Version 3.1
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH datagaps

Specific details on test material used for the study:

SMILES : C1(CC2C(CC1C2)CNC(=O)(CC(#N)))CNC(=O)(CC(#N))
CHEM : NBDA-Cyanoacetamide
MOL FOR: C15 H20 N4 O2

Key result

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Determined using QSAR modelling.

Conclusions:

The Vapour pressure as estimated using EPISUITE Mpbpvp v1.43 is 4.9E-010 Pa (Modified Grain Method).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C