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Vapour pressure

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Administrative data

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 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 boiling point (at 760 mm Hg), melting point and vapor pressure of organic compounds. MPBPWIN can estimate vapor pressure at different temperatures. Vapor Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method, the second is the modified Grain method and the third is the Mackay method. For solids, a melting point is required to adjust the vapor pressure from a subcooled (supercooled) liquid to a solid. Data entry allows measured BP and MP to be used; when entered, the measured values are used instead of the estimated values. The preferred VP method for solids is the Modified Grain method, although the Antoine method in this program is nearly as good because it uses the exact same methodology to convert super-cooled VP to solid VP. For liquids, the mean of the Grain and Antoine methods is preferred. The Mackay method is not as applicable to as many chemical classes as
the other methods, so it is generally not preferred.
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 std deviation = 0.59avg deviation = 0.32
r2 = 0.949

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) - Vapour Pressure
Year:
2012
Bibliographic source:
Lyman, W.J. 1985. In: Environmental Exposure From Chemicals. Volume I., Neely,W.B. and Blau,G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2.

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:
not specified
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

Vapour pressure
Key result
Temp.:
ca. 25 °C
Vapour pressure:
ca. 3.47 Pa
Remarks on result:
other: QSAR predicted value based on Modified Grain Method.

Applicant's summary and conclusion

Conclusions:
MPBPWIN v.1.43 (Epi Suite) predicted that 2-hydroxymethylpyridine has a vapour pressure of 3.47 Pa at 25°C (by Modified Grain Method).
Executive summary:

MPBPWIN v.1.43 (Epi Suite) predicted that 2-hydroxymethylpyridine has a vapour pressure of 3.47 Pa at 25°C (by Modified Grain Method). Further, this is a valid model for this substance which falls into its applicability domain as explained in the attached reports.