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Vapour pressure

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Reference
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
EPI-SUITE EPA (USA)

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS 63-37-6, SMILES : O=C1N=C(N)C=CN1C2C(O)C(O)C(COP(=O)(O)O)O2

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
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.
Lyman, W.J., Reehl, W.F. and Rosenblatt, D.H. 1990. Handbook of Chemical Property Estimation Methods. Washington, DC: American Chemical Society, Chapter 14.
GLP compliance:
no
Type of method:
other: estimated by calculation
Specific details on test material used for the study:
SMILES : O=C1N=C(N)C=CN1C2C(O)C(O)C(COP(=O)(O)O)O2
Key result
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: QSAR predicted value

MPDPVP v1.43 predicted that the test item has a vapour pressure of 6.72E-11 Pa at 25ºC (Modified Grain method).

Conclusions:
The estimated vapour pressure of the test item is 6.72E-11 Pa at 25ºC (EPI-SUITE, MPBPVP v1.43).
Executive summary:

The estimated vapour pressure of the test item is 6.72E-11 Pa at 25ºC (EPI-SUITE, MPBPVP v1.43).

Description of key information

Key study: Accepted calculation method (EPI Suite MPBPVP v1.43). The estimated vapour pressure of the test item is 6.72E-11 Pa at 25ºC.

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

As the melting point of the test item is between 200ºC and 300ºC (i.e. 233ºC) a recognised calculation method is sufficient to cover this endpoint.

Accepted calculation method (EPI Suite MPBPVP v1.43). The estimated vapour pressure of the test item is 6.72E-11 Pa at 25ºC.