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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
boiling point
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018
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: MPBPWIN version 1.43; integrated within the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11; September 2010 (model development); November 2012 (model publication)
2. MODEL (incl. version number): MPBPWIN version 1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: CAS RN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987). The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound 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 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). MPBPWIN incorporates additional extensions to Stein and Brown Method such as (1) new group contributions missing from Brown and Stein (e.g. thiophosphorus [P=S], quaternary ammonium) and (2) correction factors for specific types of compounds (e.g. amino acids, various aromatic nitrogen rings, and phosphates).

5. APPLICABILITY DOMAIN:
(i) All constituents fall within the Molecular Weight ranges domain.
(ii) No substances have functional groups or features not in the training set of the model and/or for which no fragment constants and correction factors available. No constituents contain multiple fragment instances than the maximum of the training set.

6. ADEQUACY OF THE RESULT:
a) QSAR model is scientifically valid.
b) The substance falls within the applicability domain of the QSAR model.
c) The prediction is fit for regulatory purpose.

The prediction is adequate as supporting information for the Classification and Labelling or risk assessment of the substance as indicated in REACH Regulation (EC) 1907/2006: Annex XI Section 1.3.

Data source

Reference
Reference Type:
other: QSAR predicted value
Title:
MPBPWIN v. 1.43 (Epi Suite) - Boiling Point
Year:
2012
Bibliographic source:
Stein, S.E. and Brown, R.L. 1994. Estimation of normal boiling points from group contributions. J. Chem. Inf. Comput. Sci. 34: 581-7.

Materials and methods

Principles of method if other than guideline:
QSAR predicted value using US EPA EpiSuite software.
GLP compliance:
no
Type of method:
other: QSAR predicted value

Test material

Constituent 1
Chemical structure
Reference substance name:
2,4,6-trimethylpyridine
EC Number:
203-613-3
EC Name:
2,4,6-trimethylpyridine
Cas Number:
108-75-8
Molecular formula:
C8H11N
IUPAC Name:
2,4,6-trimethylpyridine
Specific details on test material used for the study:
No specific details on test material used for the study was provided. QSAR predicted value.

Results and discussion

Boiling point
Key result
Boiling pt.:
ca. 179.82 °C
Remarks on result:
other: QSAR predicted value.

Applicant's summary and conclusion

Conclusions:
MPBPWIN v.1.43 (Epi Suite) predicted that 2,4,6-collidine has a boiling point of 179.82 °C.
Executive summary:

MPBPWIN v.1.43 (Epi Suite) predicted that 2,4,6-collidine has a boiling point of 179.82 °C. The training dataset of MPBPWIN also includes the experimental boiling point data of 2,4,6 -collidine which is 170.6 °C. Further, this is a valid model for this substance which falls into its applicability domain as explained in the attached reports.