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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2008-10-27 till 2009-01-06
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
GLP compliance:
no
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
static method
Key result
Test no.:
#1
Temp.:
20 °C
Vapour pressure:
48 hPa

Temperature [°C]

Vapour pressure [hPa]

6.4

26.8

9.0

30.9

16.3

40.8

30.2

70.6

45.1

122.1

59.9

203.0

74.8

326.7

89.6

508.6

104.5

777.1

89.6

520.0

74.8

336.4

Calculated pressure: 20.0

48.1

Conclusions:
The vapour pressure of Oxooel LS9 at 20°C was determined: 48 hPa.
Executive summary:

The vapour pressure of Oxooel LS9 at 20°C was determined: 48 hPa.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
EpiSuite v4.11, US EPA, 2012

2. MODEL (incl. version number)
MPBPWIN v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see attachment (VP_QSAR justification.pdf)

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. All three use the
normal boiling point to estimate VP. Unless the user enters a boiling point on the data entry
screen, MPBPWIN uses the estimated boiling point from the adapted Stein and Brown
method.
Equations can be found in the attached material.

- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may
wish to consider the possibility that property estimates are less accurate for compounds
outside the Molecular Weight range of the training set compounds, and/or that have more
instances of a given fragment than the maximum for all training set compounds. It is also
possible that a compound may have a functional group(s) or other structural features not
represented in the training set, and for which no fragment coefficient was developed. These
points should be taken into consideration when interpreting model results.

- Appropriate measures of goodness-of-fit and robustness and predictivity:
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.

5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several linear and branched alkanes and alkenes, which are considered to be similar, are present in the training set.

6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment.
Principles of method if other than guideline:
Estimation of the vapour pressure of the components by QSAR (EpiSuite v4.11, US EPA, 2012; MPBPWIN v1.43)
GLP compliance:
no
Remarks:
not applicable for in silico study
Temp.:
25 °C
Vapour pressure:
>= 86.3 - <= 4 400 Pa
Remarks on result:
other: individual values are tabulated below

for details see attachment

Conclusions:
The vapour pressure of the constituents of Oxooil LS9 ranges from 86.3 to 4400 Pa at 25°C (EpiSuite v4.11, US EPA, 2012; MPBPWIN v1.43).

Description of key information

Vapour pressure for Oxooel LS9 is 48 hPa at 20°C. 

Key value for chemical safety assessment

Vapour pressure:
4 800 Pa
at the temperature of:
293 K

Additional information

The vapour pressure of Oxooel LS9 at 20°C was determined to be 48 hPa in accordance with OECD TG 104 (static method). In addition, the vapour pressure of the single constituents of Oxooel LS9 were calculated with EpiSuite v4.11, US EPA, 2012; MPBPWIN v1.43: the QSAR ranges from 86.3 to 4400 Pa at 25°C were in line with the measured data, as the constituent with the highest vapour pressure can be expected to determine the overall result.