.beta.-D-Ribofuranoside, methyl 2,3-O-(1-methylethylidene)-, 5-(4-methylbenzenesulfonate)

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

on June 14, 2005

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

EU Directive 92/69/EEC, Part A, Methods for the determination of physico-chemical properties, A.4 “Vapour Pressure”, EEC Publication No. L383, December 1992. OECD Guideline for Testing of Chemicals, Guideline No. 104, “Vapour Pressure”, adopted July 27, 1995.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2005

Report date:

2005

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Version / remarks:

and EU Directive 92/69/EEC, A.4

Deviations:

no

Principles of method if other than guideline:

CALCULATION METHODS
PRINCIPLE
Several techniques are available to determine the vapour pressure of a test item experimentally. These techniques are described in EEC guideline A.4 and in the OECD guideline 104.
If the vapour pressure of Tosylfuranosid is expected to be so small that the value is below the measurement range of an experimental determination (e.g. the gas saturation method), then the vapour pressure can also be calculated, using the Modified Watson Correlation. This method is described by Lyman et al. (1990).
This method calculates the vapour pressure from the boiling point of the test item.
CALCULATION OF THE BOILING POINT
The boiling point of Tosylfuranosid is necessary for the calculation of the vapour pressure and was calculated using the Meissner’s method (Lyman et al., 1990).
This calculation is based on the relation ship of the boiling points (at atmospheric pressure) with chemical type; molar refraction (Rd) and parachor (Pa) are used as variables in the following correlation:
Tb = 637x(Rd)1.47+B/Pa
Where:
Tb = Boiling point [K]
Rd = Molar refraction
Pa = Parachor
B = Constant factor, depending upon the chemical type
The molar refraction and parachor values were computed according to Eisenlohr (Lyman et al., 1990) and Sugden (Lyman et al., 1990), respectively, by summing the contributions for each atom or substructure and multiple bond in the compound.

CALCULATION OF THE VAPOUR PRESSURE
Using the calculated boiling point of Tosylfuranosid, the vapour pressure was calculated using the Modified Watson Correlation:
With: Hvb/Tb = Kf · (8.75 + R · InTb)
Where:
Pvp = Vapour pressure [atmospheres]
Hvb = Heat of vaporisation at the boiling point [cal/mol]
Zb = Compressibility factor (= 0.97)
R = Gas constant [1.987 cal/mol/K]
Tb = Boiling point of Tosylfuranosid = 652.2 K
Tbp = T/Tb
T = Temperature at which the vapour pressure is to be calculated [K] = 298 K
m = Empirical factor depending on the physical state at T and depending on Tbp (here 1.19)
Kf = Empirical factor considering the polarity of the test item (1.06)
The factors for the calculations described above were selected from the literature.

GLP compliance:

yes

Type of method:

other: Calculation

Test material

Test material information

Constituent 1

Reference substance name:

[(3aS,4S,6S)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate

EC Number:

609-920-2

Cas Number:

4137-56-8

Molecular formula:

C16H22O7S

IUPAC Name:

[(3aS,4S,6S)-6-methoxy-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-methylbenzene-1-sulfonate

Details on test material:

Identity: Tosylfuranosid
Appearance: Solid / white
Storage: At room temperature at about 20°C
Expiration date: July 31, 2005

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

ca. 1.33 Pa

Remarks on result:

other: The vapour pressure of Tosylfuranosid was estimated to be 1.33 x 10-06 Pa at 25°C based on the boiling point calculated and using the Modified Watson Correlation.

Any other information on results incl. tables

The estimation of the vapour pressure of Tosylfuranosid was based on the EEC directive 92/69, Part A, Methods for the determination of physico-chemical properties, A.4 “Vapour Pressure”, EEC Publication No. L383, December 1992 and the OECD Guideline No. 104, “Vapour Pressure”, adopted July 27, 1995.

The boiling point of Tosylfuranosid was calculated to be approximately 379.2°C using Meissner’s method.

The contribution of molar refraction (Rd) and parachor (Pa) in the calculation of the boiling point of Tosylfuranosid and the contributions of the constant B were evaluated.

The vapour pressure of Tosylfuranosid was estimated to be

1.33 x 10-06 Pa at 25°C

based on the boiling point calculated and using the Modified Watson Correlation.

Applicant's summary and conclusion

Conclusions:

The vapour pressure of Tosylfuranosid was estimated to be
1.33 x 10-06 Pa at 25°C
based on the boiling point calculated and using the Modified Watson Correlation.

Executive summary:

PURPOSE

The purpose of this study was to calculate the vapour pressure of Tosylfuranosid at 25°C. The vapour pressure is a function of the temperature and is specified in Pascal (Pa) or in atmospheres (atm). One atmosphere equals 1.013 x 105 Pa.

RESULTS

The estimation of the vapour pressure of Tosylfuranosid was based on the EEC directive 92/69, Part A, Methods for the determination of physico-chemical properties, A.4 “Vapour Pressure”, EEC Publication No. L383, December 1992 and the OECD Guideline No. 104, “Vapour Pressure”, adopted July 27, 1995.

The boiling point of Tosylfuranosid was calculated to be approximately 379.2°C using Meissner’s method.

The vapour pressure of Tosylfuranosid was estimated to be

1.33 x 10-06 Pa at 25°C

based on the boiling point calculated and using the Modified Watson Correlation.