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Administrative data

Endpoint:
boiling point
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 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

Test guideline
Qualifier:
no guideline available
Version / remarks:
QSAR predicted value
Principles of method if other than guideline:
QSAR predicted value using US EPA EPI Suite.
GLP compliance:
no
Type of method:
other: QSAR predicted value.

Test material

Constituent 1
Chemical structure
Reference substance name:
2-pyridylmethanol
EC Number:
209-592-7
EC Name:
2-pyridylmethanol
Cas Number:
586-98-1
Molecular formula:
C6H7NO
IUPAC Name:
2-pyridylmethanol
Test material form:
liquid
Details on test material:
- State: Liquid
- Color: Clear light yellow to orange liquid.
- Moisture content (by KF method): 0.50% (max)

Results and discussion

Boiling point
Key result
Boiling pt.:
ca. 214.76 °C
Remarks on result:
other: QSAR predicted value.

Applicant's summary and conclusion

Conclusions:
MPBPWIN v.1.43 (Epi Suite) predicted that 2-hydroxymethylpyridine has a boiling point of 214.76 °C. The training dataset of MPBPWIN also includes the experimental boiling point data of 3-bromopyridine which is 112°C @ 16 mm Hg.
Executive summary:

MPBPWIN v.1.43 (Epi Suite) predicted that 2-hydroxymethylpyridine has a boiling point of 214.76 °C. The training dataset of MPBPWIN also includes the experimental boiling point data of 3-bromopyridine which is 112°C @ 16 mm Hg. Further, this is a valid model for this substance which falls into its applicability domain as explained in the attached reports.

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