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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2019-01-23
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 for cross-reference:
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(C)=CCCC(C)=CCCC(O)(C)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 2019-01-23
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 for cross-reference:
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: C(=CCC(C(=CCC=C(C)C)C)C1)(C1)C
Temp.:
25 °C
Vapour pressure:
2.1 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine & Grain Methods) (0.0158 mm Hg)

The Molecular Weight of the test substance (204.36) 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 2.1 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 2019-01-23
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 for cross-reference:
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: C(CC(C1)C(=C)CCC=C(C)C)=C(C1)C
Temp.:
25 °C
Vapour pressure:
2.93 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine & Grain Methods) (0.022 mm Hg)

The Molecular Weight of the test substance (204.36) 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 2.93 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 2019-01-23
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 for cross-reference:
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: C(CC(C1)C(O)(C)CCC=C(C)C)=C(C1)C
Temp.:
25 °C
Vapour pressure:
0.018 Pa
Remarks on result:
other:
Remarks:
Selected value: Modified Grain Method (0.000136 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 0.0182 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 2019-01-23
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 for cross-reference:
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: CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Temp.:
25 °C
Vapour pressure:
0.011 Pa
Remarks on result:
other:
Remarks:
Selected value: Modified Grain Methods) (8.24E-005 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 0.011 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 2019-01-23
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 for cross-reference:
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(C)C1CC=C(C)C2CCC(C)CC12
Temp.:
25 °C
Vapour pressure:
4.99 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine & Grain Methods) (0.0374 mm Hg)

The Molecular Weight of the test substance (206.37) 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 4.99 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 2019-01-23
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 for cross-reference:
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: CC1CCC(c2c1ccc(c2)C)C(C)C
Temp.:
25 °C
Vapour pressure:
0.909 Pa
Remarks on result:
other:
Remarks:
Selected value: Modified Grain Methods (0.00682 mm Hg)

The Molecular Weight of the test substance (202.34) 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 0.909 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 2019-01-23
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 for cross-reference:
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: CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Temp.:
25 °C
Vapour pressure:
0.181 Pa
Remarks on result:
other:
Remarks:
Selected value: Mackay Method (0.00136 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 0.181 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 2019-01-23
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 for cross-reference:
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(CCC=C(CCC=C(C)C)C)C
Temp.:
25 °C
Vapour pressure:
3.35 Pa
Remarks on result:
other:
Remarks:
Selected value: Mean of Antoine & Grain Methods) (0.0251 mm Hg)

The Molecular Weight of the test substance (194.32) 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 3.35 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 2019-01-23
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 for cross-reference:
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: CC1=CC2C(CCC(C2CC1)(C)O)C(C)C
Temp.:
25 °C
Vapour pressure:
0.011 Pa
Remarks on result:
other:
Remarks:
Selected value: Modified Grain Methods) (8.24E-005 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 0.011 Pa at 25°C.
Executive summary:

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

Description of key information

Vapour pressure of known components of the substance ranging between 0.011 and 4.99 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 ten 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 vapour pressure of these 10 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:

- Bisabolene Alpha Vp ca 2.1 Pa (EPISuite),

- Bisabolene Beta Vp ca 2.93 Pa (EPISuite),

- Bisabolol Alpha Vp ca 0.0182 Pa (EPISuite),

- Cadinenes Vp ca 4.99 Pa (EPISuite),

- Calamenene Vp ca 0.909 Pa (EPISuite ),

- Farnesol Vp ca 0.00525 Pa (EPISuite),

- (E) nerolidol Vp ca 0.0789 Pa (EPISuite)

- Geranyl Acetone Vp ca. 3.35 Pa (EPISuite)

- T-Cadinol Vp ca. 0.011 Pa (EPISuite)

- Cadinol Alpha Vp ca. 0.011 Pa (EPISuite)

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