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Physical & Chemical properties

Boiling point

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boiling point
Type of information:
Adequacy of study:
key study
Study period:
QSAR Report 27th March 2020
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:
/ MODEL (incl. version number)
Mpbpwin v1.43 US EPA EPI SUITE Software


- Defined endpoint:
Boiling Point
- Unambiguous algorithm:
Comination of two methods; Joback Group contribution method (Joback 1982; Reid et al. 1987) and Gold and Ogle method (Lyman 1985). An extension the origional Joback method which includes groups adapted by Stein and Brown for Boiling point.
Boiling point (Tb)is calculated by adding group increment values according to the relationship:
Tb  =  198.2  + Σ( ni * gi )

Where  gi  is a group increment value and  ni  is the number of times the group occurs in the compound.  The resulting  Tb  (deg K) is then corrected by one of the following equations:
Tb (corr)  =  Tb  -  94.84  +  0.5577 Tb  -  0.0007705 (Tb)2   [Tb <= 700 K]

Tb (corr)  =  Tb  + 282.7  -  0.5209 Tb     [Tb > 700 K]
The Stein and Brown (1994) method was developed using a training dataset of boiling points for 4426 diverse organic compounds collected from the Aldrich Handbook (Aldrich, 1990).
- Defined domain of applicability:
The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting boiling point.  The complete dataset with experimental values and estimates is available via Internet download
The applicability of the MBPWIN methodology is comprehensively described by it's accuracy in preducting values, which is available through the user guide installed in the tool.

- 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. Hence designation of the reliability at Klimmisch score 2.
- Other considerations (as appropriate):
The Stein and Brown method was derived from a training set of 4426 diverse organic compounds with following reported statistical accuracy (Stein and Brown, 1994):
 Average absolute error = 15.5 deg Kelvin
 Standard deviation = 24.6 deg Kelvin
 Average error = 3.2%
It was then validated on a dataset of 6584 compounds collected from HODOC (1990) (compounds not used in the training set) with the following statistical accuracy (Stein and Brown, 1994):
 Average absolute error = 20.4 deg Kelvin
 Standard deviation = 38.1 deg Kelvin
 Average error = 4.3%
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
Boiling pt.:
560.28 °C
Remarks on result:
other: Boiling Point was determined using QSAR modelling.
560.28 degrees C as per the adapted Stein and Brown method used by EPISUITE model Mpvpbp v1.43.

Description of key information

Key value for chemical safety assessment

Boiling point at 101 325 Pa:
560.28 °C

Additional information