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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:
August 23, 2012
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:



4,5-dihydroxyimidazolidin-2-one: The estimated vapour pressure at 25 ºC is 0.000433 Pa (EPI-Suite, MPBPWIN v1.43) 2-(dihydroxymethyl)-1,3-dioxolane-4,5-diol: The estimated vapour pressure at 25 ºC is 0.00016 Pa (EPI-Suite, MPBPWIN v1.43) 2-[4,5-dihydroxy-3-(1-hydroxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-2-hydroxyacetaldehyde: The estimated vapour pressure at 25 ºC is 1.13E-9 Pa (EPI-Suite, MPBPWIN v1.43)
Qualifier:
according to
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
static method
Temp.:
20 °C
Vapour pressure:
21.1 hPa
Key result
Temp.:
25 °C
Vapour pressure:
28.8 hPa

The vapour pressure at 20 ºC and 25 °C was calculated on the basis of equation log (P) = f (1/t) = a-b/(t+273.15) where P – vapour pressure [hPa], t – temperature [°C].

Conclusions:
The vapour pressure was determined to be 21.10 hPa. at 20ºC and 28.82 hPa. at 25ºC.
Executive summary:

Determination of vapour pressure of the test substance was performed according to OECD 104 Guideline and EU A.4 Method, using the static method. Vapour pressure of test substance was calculated at 20 ºC and 25 ºC and was determined to be 21.10 hPa and 28.82 hPa respectively.

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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
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.
Specific details on test material used for the study:
SMILES: OC(C1OC(O)C(O)O1)N2C(=O)N(C(O)C2O)C(O)C(O)N3C(=O)N(C(O)C3O)C(O)C=O
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that the substance has a VP of 1.99E-024 Pa.

Conclusions:
The estimated vapour pressure at 25 ºC is 1.99E-024 Pa (EPI-Suite, MPBPVP v1.43)
Executive summary:

The estimated vapour pressure at 25 ºC is 1.99E-024 Pa (EPI-Suite, MPBPVP v1.43)

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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
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.
Specific details on test material used for the study:
SMILES: OC1N(C(=O)N(C1O)C(O)C=O)C(O)C=O
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that the substance has a VP of 1.13E-009 Pa.

Conclusions:
The estimated vapour pressure at 25 ºC is 1.13E-009 Pa (EPI-Suite, MPBPVP v1.43)
Executive summary:

The estimated vapour pressure at 25 ºC is 1.13E-009 Pa (EPI-Suite, MPBPVP v1.43)

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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
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.
Specific details on test material used for the study:
SMILES: OC1NC(=O)NC1O
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that the substance has a VP of 0.000433 Pa.

Conclusions:
The estimated vapour pressure at 25 ºC is 0.000433 Pa (EPI-Suite, MPBPVP v1.43)
Executive summary:

The estimated vapour pressure at 25 ºC is 0.000433 Pa (EPI-Suite, MPBPVP v1.43)

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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
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.
Specific details on test material used for the study:
SMILES: OC(C1OC(O)C(O)O1)N2C(=O)N(C(O)C2O)C(O)C=O
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that the substance has a VP of 1.53E-013 Pa.

Conclusions:
The estimated vapour pressure at 25 ºC is 1.53E-013 Pa (EPI-Suite, MPBPVP v1.43)
Executive summary:

The estimated vapour pressure at 25 ºC is 1.53E-013 Pa (EPI-Suite, MPBPVP v1.43)

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
Remarks:
Internationally accepted method, EPI-Suite, EPA (USA)
Justification for type of information:
See attached the QMRF and QPRF for the QSAR model.
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.
Specific details on test material used for the study:
SMILES: OC1N(C(=O)N(C1O)C(O)C(O)NC(=O)NC(O)CO)C(O)C=O
Key result
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: QSAR predicted value

MPBPVP predicted that the substance has a VP of 6.04E-018 Pa.

Conclusions:
The estimated vapour pressure at 25 ºC is 6.04E-018 Pa (EPI-Suite, MPBPVP v1.43)
Executive summary:

The estimated vapour pressure at 25 ºC is 6.04E-018 Pa (EPI-Suite, MPBPVP v1.43)

Description of key information

Weight of evidence: Test method OECD 104. GLP study. The vapour pressure of the aqueous solution of the test item was determined to be 21.10 hPa at 20 ºC and 28.92 hPa at 25 ºC. Since the vapour pressure was measured for the aqueous solution, this result is overestimated.

Weight of evidence: Vapour pressure has been calculated by EPI-Suite, EPA (USA), MPBPVP v1.43 for the main constituents. The estimated vapour pressure for the substance has been determined to be 0.000433 Pa at 25ºC (highest calculated value as the worst case scenario).

Key value for chemical safety assessment

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

Additional information

Weight of evidence: Determination of vapour pressure of the test substance was performed according to OECD 104 Guideline and EU A.4 Method, using the static method. The vapour pressure of test substance was calculated at 20 ºC and 25 ºC and was determined to be 21.10 hPa and 28.82 hPa respectively.

According to Handbook of Chemistry and Physics: 73rd Edition (1992 -93), the vapour pressure of water at 20 and 25 ºC is 2.33880 and 3.16900 kPa respectively, which are equivalent to 23.3880 and 31.6900 hPa. Taking into account that the determination of the vapour pressure was performed with the test substance in aqueous solution, it could be concluded that the vapour pressure measured is related to the water content.

Weight of evidence: Vapour pressure of the main constituents has been calculated by EPI-Suite, EPA (USA), MPBPVP v1.43:

2-[3-(2{3-[4,5-dihydroxy-1,3-dioxolan-2-yl)(hydroxy)methyl]-4,5-dihydroxy-2-oxoimidazolidin-1-yl}-1,2-dihydroxyethyl)-4,5-dihydroxy-2-oxoimidazolidin-1-yl]-2-hydroxyacetaldehyde: The estimated vapour pressure at 25 ºC is 1.99E-024 Pa (EPI-Suite, MPBPVP v1.43).

2-[4,5-dihydroxy-3-(1-hydroxy-2-oxoethyl)-2-oxoimidazolidin-1-yl]-2-hydroxyacetaldehyde: The estimated vapour pressure at 25 ºC is 1.13E-009 Pa (EPI-Suite, MPBPVP v1.43).

4,5-dihydroxyimidazolidin-2-one: The estimated vapour pressure at 25 ºC is 0.000433 Pa (EPI-Suite, MPBPVP v1.43).

(2S)-2-[(4S,5S)-3-[(S)-[(4R,5R)-4,5-dihydroxy-1,3-dioxolan-2-yl](hydroxy)methyl]-4,5-dihydroxy-2-oxoimidazolidin-1-yl]-2-hydroxyacetaldehyde: The estimated vapour pressure at 25 ºC is 1.53E-013 Pa (EPI-Suite, MPBPVP v1.43).

1-{2-[4,5-dihydroxy-3-(1-hydroxy-2-oxoehtyl)-2-oxoimidazolidin-1-yl]-1,2-dihydroxyethyl}-3-(1,2-dihydroxyethyl)urea: The estimated vapour pressure at 25 ºC is 6.04E-018 Pa (EPI-Suite, MPBPVP v1.43).