Reaction mass of glycerol, glycerol 1-formate, glycerol 2-formate, glycerol 1,2-diformate, glycerol 1,3-diformate and glycerol triformate

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

calculation (if not (Q)SAR)

Remarks:

Modified Watson Correlation

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

This endpoint study record is part of a Weight of Evidence approach comprising a calculation (this study) and QSAR predictions and experimental values of the UVCB constituents. All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Version / remarks:

Estimation by use of the modified Watson correlation

GLP compliance:

no

Key result

Temp.:

25 °C

Vapour pressure:

0.386 kPa

Remarks on result:

other: Based on a boiling point of 405.15K

Tb = normal boiling point (Kelvin) = 405.15K

Kf = empirical factor considering the polarity of the substance = 1.33 (values for diols containing 4 and 5 carbon atoms)

m = empirical factor depending on the physical state at the temperature of interest = 0.19 (value for all liquids)

Conclusions:

The vapour pressure is predicted to be 0.386 kPa at 25 °C

Executive summary:

The vapour pressure is predicted to be 0.386 kPa at 25 °C

Reference 2

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Justification for type of information:

This endpoint study record is part of a Weight of Evidence approach comprising an experimental value of one of the UVCB constituents (this study), a calculation based on the boiling point and QSAR predictions of the UVCB constituents. All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Guideline:

other: Reference value; no method reported

GLP compliance:

not specified

Type of method:

other: Not specified

Temp.:

25 °C

Vapour pressure:

0.022 Pa

Conclusions:

The experimental value for main constituent number 1 reported by MPBPWIN is 0.0224 Pa at 25 °C.

Executive summary:

The experimental value for main constituent number 1 reported by MPBPWIN is 0.0224 Pa at 25 °C.

Reference 3

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:

This endpoint study record is part of a Weight of Evidence approach comprising an experimental value of one of the UVCB constituents, a calculation based on the boiling point and QSAR predictions of the UVCB constituents (this record). All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

1. SOFTWARE : EPI Suite

2. MODEL: MPBPWIN v1.43

3. SMILES: O=COCC(O)CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: reports a specific vapour pressure
- Unambiguous algorithm: unambiguous algorithms are reported in User's Guide
- Defined domain of applicability: Yes, reported in User's Guide
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes, reported in User's Guide (r squared = 0.949)
- Mechanistic interpretation: Yes, boiling point is correlated to vapour pressure

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: Based on molecule weight (min: 16.04; max: 943.17): molecule weight = 120.11
- Similarity with analogues in the training set: Yes, similar to other substances within the training set

6. ADEQUACY OF THE RESULT
This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions of one of the UVCB constituents (this study), a calculation based on the boiling point and QSAR predictions and an experimental value of the UVCB constituents. All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Guideline:

other: MPBPWIN (Q)SAR

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information',
- Justification of QSAR prediction: see field 'Justification for type of information''

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=COCC(O)CO

Temp.:

25 °C

Vapour pressure:

1.56 Pa

Remarks on result:

other: Mean of Antoine & Grain methods

Conclusions:

Predicted vapour pressure is 1.56 Pa (mean of Antoine & Grain methods)

Executive summary:

Predicted vapour pressure is 1.56 Pa (mean of Antoine & Grain methods)

Reference 4

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:

This endpoint study record is part of a Weight of Evidence approach comprising an experimental value of one of the UVCB constituents, a calculation based on the boiling point and QSAR predictions of the UVCB constituents (this record). All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

1. SOFTWARE : EPI Suite

2. MODEL: MPBPWIN v1.43

3. SMILES: O=COC(CO)CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: reports a specific vapour pressure
- Unambiguous algorithm: unambiguous algorithms are reported in User's Guide
- Defined domain of applicability: Yes, reported in User's Guide
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes, reported in User's Guide (r squared = 0.949)
- Mechanistic interpretation: Yes, boiling point is correlated to vapour pressure

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: Based on molecule weight (min: 16.04; max: 943.17): molecule weight = 120.11
- Similarity with analogues in the training set: Yes, similar to other substances within the training set

6. ADEQUACY OF THE RESULT
This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions of one of the UVCB constituents (this study), a calculation based on the boiling point and QSAR predictions and an experimental value of the UVCB constituents. All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Guideline:

other: MPBPWIN (Q)SAR

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information',
- Justification of QSAR prediction: see field 'Justification for type of information''

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=COC(CO)CO

Temp.:

25 °C

Vapour pressure:

1.05 Pa

Remarks on result:

other: Mean of Antoine & Grain methods

Conclusions:

Predicted vapour pressure is 1.05 Pa (mean of Antoine & Grain methods)

Executive summary:

Predicted vapour pressure is 1.05 Pa (mean of Antoine & Grain methods)

Reference 5

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:

This endpoint study record is part of a Weight of Evidence approach comprising an experimental value of one of the UVCB constituents, a calculation based on the boiling point and QSAR predictions of the UVCB constituents (this record). All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

1. SOFTWARE : EPI Suite

2. MODEL: MPBPWIN v1.43

3. SMILES: O=COCC(O)COC=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: reports a specific vapour pressure
- Unambiguous algorithm: unambiguous algorithms are reported in User's Guide
- Defined domain of applicability: Yes, reported in User's Guide
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes, reported in User's Guide (r squared = 0.949)
- Mechanistic interpretation: Yes, boiling point is correlated to vapour pressure

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: Based on molecule weight (min: 16.04; max: 943.17): molecule weight = 148.12
- Similarity with analogues in the training set: Yes, similar to other substances within the training set

6. ADEQUACY OF THE RESULT
This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions of one of the UVCB constituents (this study), a calculation based on the boiling point and QSAR predictions and an experimental value of the UVCB constituents. All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Guideline:

other: MPBPWIN (Q)SAR

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information',
- Justification of QSAR prediction: see field 'Justification for type of information''

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=COCC(O)COC=O

Temp.:

25 °C

Vapour pressure:

21.3 Pa

Remarks on result:

other: Mean of Antoine & Grain methods

Conclusions:

Predicted vapour pressure is 21.3 Pa (mean of Antoine & Grain methods)

Executive summary:

Predicted vapour pressure is 21.3 Pa (mean of Antoine & Grain methods)

Reference 6

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:

This endpoint study record is part of a Weight of Evidence approach comprising an experimental value of one of the UVCB constituents, a calculation based on the boiling point and QSAR predictions of the UVCB constituents (this record). All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

1. SOFTWARE : EPI Suite

2. MODEL: MPBPWIN v1.43

3. SMILES: O=COCC(OC(=O))CO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: reports a specific vapour pressure
- Unambiguous algorithm: unambiguous algorithms are reported in User's Guide
- Defined domain of applicability: Yes, reported in User's Guide
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes, reported in User's Guide (r squared = 0.949)
- Mechanistic interpretation: Yes, boiling point is correlated to vapour pressure

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: Based on molecule weight (min: 16.04; max: 943.17): molecule weight = 148.12
- Similarity with analogues in the training set: Yes, similar to other substances within the training set

6. ADEQUACY OF THE RESULT
This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions of one of the UVCB constituents (this study), a calculation based on the boiling point and QSAR predictions and an experimental value of the UVCB constituents. All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Guideline:

other: MPBPWIN (Q)SAR

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information',
- Justification of QSAR prediction: see field 'Justification for type of information''

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=COCC(OC(=O))CO

Temp.:

25 °C

Vapour pressure:

487 Pa

Remarks on result:

other: Mean of Antoine & Grain methods

Conclusions:

Predicted vapour pressure is 487 Pa (mean of Antoine & Grain methods)

Executive summary:

Predicted vapour pressure is 487 Pa (mean of Antoine & Grain methods)

Reference 7

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:

This endpoint study record is part of a Weight of Evidence approach comprising an experimental value of one of the UVCB constituents, a calculation based on the boiling point and QSAR predictions of the UVCB constituents (this record). All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

1. SOFTWARE : EPI Suite

2. MODEL: MPBPWIN v1.43

3. SMILES: O=COCC(COC(=O))OC=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: reports a specific vapour pressure
- Unambiguous algorithm: unambiguous algorithms are reported in User's Guide
- Defined domain of applicability: Yes, reported in User's Guide
- Appropriate measures of goodness-of-fit and robustness and predictivity: Yes, reported in User's Guide (r squared = 0.949)
- Mechanistic interpretation: Yes, boiling point is correlated to vapour pressure

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain: Based on molecule weight (min: 16.04; max: 943.17): molecule weight = 176.13
- Similarity with analogues in the training set: Yes, similar to other substances within the training set

6. ADEQUACY OF THE RESULT
This endpoint study record is part of a Weight of Evidence approach comprising QSAR predictions of one of the UVCB constituents (this study), a calculation based on the boiling point and QSAR predictions and an experimental value of the UVCB constituents. All data sources agree in the estimated range for vapour pressure and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary.

Guideline:

other: MPBPWIN (Q)SAR

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite
- Model(s) used: MPBPWIN v1.43
- Model description: see field 'Justification for non-standard information',
- Justification of QSAR prediction: see field 'Justification for type of information''

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=COCC(COC(=O))OC=O

Temp.:

25 °C

Vapour pressure:

98.3 Pa

Remarks on result:

other: Mean of Antoine & Grain methods

Conclusions:

Predicted vapour pressure is 98.3 Pa (mean of Antoine & Grain methods)

Executive summary:

Predicted vapour pressure is 98.3 Pa (mean of Antoine & Grain methods)

Description of key information

A measured vapour pressure is not available for the test substance (701-316-8). The vapour pressure has been estimated to be 0.386 kPa at 25 °C based on the modified Waston correlation as outlined in OECD TG 104. This value is supported by the (Q)SAR estimated values for the individual UVCB constituents of the test substance; values range from 0.000024 to 0.487 kPa at 25 °C.

As the vapour calculated based on the modified Waston correlation, as outlined in OECD TG 104, was determined based on a measured boiling point, this value of 0.386 kPa at 25 °C will be reported as the key value for the chemical safety assessment.

Key value for chemical safety assessment

Vapour pressure:

386 Pa

at the temperature of:

25 °C