Registration Dossier

Physical & Chemical properties

Vapour pressure

Currently viewing:

Administrative data

Link to relevant study record(s)

Referenceopen allclose all

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data
Temp.:
25 °C
Vapour pressure:
0.001 mm Hg
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 7.0X10-4 mm Hg at 25°C (0,0933 Pa) is cited for benzoic acid.

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data
Temp.:
25 °C
Vapour pressure:
0.094 mm Hg
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 0.094 mm Hg at 25°C (12,53 Pa) is cited for benzyl alcohol.

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2003
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 2.24x10 -4 mm Hg at 25°C (0.0299 Pa) is cited for benzyl benzoate.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018-02-14
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input: SMILE notation: O=C(OCc1ccccc1)C=Cc2ccccc2
Temp.:
25 °C
Vapour pressure:
0.013 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (9.86E-005 mm Hg)

The Molecular Weight of the test substance (238.29) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)

In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.

Conclusions:
The Vapour Pressure for the test substance is estimated to be 0.0132 Pa at 25°C.
Executive summary:

Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018-02-14
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input: SMILE notation: CC(=CCCC(=CCCC(C)(C=C)O)C)C
Temp.:
25 °C
Vapour pressure:
0.079 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine & Grain Methods) (0.000592 mm Hg)

The Molecular Weight of the test substance (222.37) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)

In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.

Conclusions:
The Vapour Pressure for the test substance is estimated to be 0.0789 Pa at 25°C.
Executive summary:

Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018-02-14
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds (Molecular Weight and functional groups present in the molecule) and the result is considered as reliable with restriction.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input: SMILE notation: O=C(O)/C=C/c1ccccc1
Temp.:
25 °C
Vapour pressure:
0.021 Pa
Remarks on result:
other:
Remarks:
Modified Grain Method (0.000161 mm Hg)

The Molecular Weight of the test substance (148.16) is within the Molecular Weight range of the training set compounds (16.04 and 943.17)

In addition, all fragments are within the list of descriptors and coefficients used by the MPBPWIN program.

Conclusions:
The Vapour Pressure for the test substance is estimated to be 0.0215 Pa at 25°C.
Executive summary:

Vapour pressure of the test substance was estimated with the QSAR model MPBPWIN from Episuite.

Endpoint:
vapour pressure
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data
Temp.:
25 °C
Vapour pressure:
0 mm Hg
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A vapour pressure of 1.18X10-4 mm Hg at 25°C (0,0157 Pa) is cited for vanillin.

Description of key information

Vapour pressure of known components of the substance ranging between 0.0132 Pa and 12.53 Pa.

Key value for chemical safety assessment

Additional information

No study was conducted on the substance itself.

The test item is a natural complex substance (NCS). It is a mixture of several constituents, but seven of them represent the identity of this substance and are used in the substance identity profile (SIP) and in the boundary composition (see point 1.2).

Therefore a Weight of Evidence approach was considered and the VP of these 7 known constituents of the substance was gathered (literature data or QSAR estimations).

Literature provided data and QSAR estimations for 7 known constituents of the substance:

- trans-cinnamic acid Vp ca 0.0215 Pa (EPISuite),

- benzoic acid Vp ca 0.0933 Pa,

- vanillin Vp ca 0.0157 Pa,

- benzyl benzoate Vp ca 0.0299 Pa,

- benzyl cinnamate Vp ca 0.0132 Pa (EPISuite ),

- benzyl alcohol Vp ca 12.53 Pa,

- nerolidol Vp ca 0.0789 Pa (EPISuite),

As no CSA is required for the tonnage band of concern, no key value was retained.