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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:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: BPMPWIN v 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1
CHEM : ester of cholesterol and decanoic acid
MOL FOR: C37 H64 O2
MOL WT : 540.92


4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Not specified

6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations
The results are presented in the result section of the summary.
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
ester of cholesterol and decanoic acid
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: default temperature

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1

CHEM   : ester of cholesterol and decanoic acid

MOL FOR: C37 H64 O2

MOL WT : 540.92

------------------------ SUMMARY MPBVP v1.43 --------------------

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 535.27 deg C (estimated))

(Using MP: 228.79 deg C (estimated))

VP: 8.53E-014 mm Hg (Antoine Method)

: 1.14E-011 Pa (Antoine Method)

VP: 2.25E-011 mm Hg (Modified Grain Method)

: 3E-009 Pa (Modified Grain Method)

VP: 7.14E-011 mm Hg (Mackay Method)

: 9.51E-009 Pa (Mackay Method)

Selected VP: 2.25E-011 mm Hg (Modified Grain Method)

: 3E-009 Pa (Modified Grain Method)

Subcooled liquid VP: 3.48E-009 mm Hg (25 deg C, Mod-Grain method)

: 4.64E-007 Pa (25 deg C, Mod-Grain method)

Selected VP: 2.25E-011 mm Hg (Modified Grain Method)

: 3E-009 Pa (Modified Grain Method)

Conclusions:
The calculated vapour pressure is 3E-09 Pa
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: BPMPWIN v 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1
CHEM : ester of cholesterol and C30 acid
MOL FOR: C57 H104 O2
MOL WT : 821.46

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Not specified

6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations
The results are presented in the result section of the summary.
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)
GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
ester of cholesterol and C30 acid
Temp.:
25 °C
Vapour pressure:
0 Pa
Remarks on result:
other: default temperature

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

 

SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC(C1=CCC2C(C(C(C3)C(CCCC(C)C)C)(CC4)C)C3)(C24)C)C1

CHEM   : ester of cholesterol and C30 acid

MOL FOR: C57 H104 O2

MOL WT : 821.46

------------------------ SUMMARY MPBVP v1.43 --------------------

 

Vapor Pressure Estimations (25 deg C):

(Using BP: 767.35 deg C (estimated))

(Using MP: 337.48 deg C (estimated))

VP: 2.53E-029 mm Hg (Antoine Method)

: 3.38E-027 Pa (Antoine Method)

VP: 7.17E-019 mm Hg (Modified Grain Method)

: 9.56E-017 Pa (Modified Grain Method)

VP: 4.07E-018 mm Hg (Mackay Method)

: 5.42E-016 Pa (Mackay Method)

Selected VP: 7.17E-019 mm Hg (Modified Grain Method)

: 9.56E-017 Pa (Modified Grain Method)

Subcooled liquid VP: 2.54E-015 mm Hg (25 deg C, Mod-Grain method)

: 3.39E-013 Pa (25 deg C, Mod-Grain method)

 

Selected VP: 7.17E-019 mm Hg (Modified Grain Method)

: 9.56E-017 Pa (Modified Grain Method)

Conclusions:
The calculated vapour pressure is 9.56E-17 Pa

Description of key information

Two representative structures were chosen to calculate the vapour pressure of the substance. Both QSAR calculations gave a very low vapour pressure (3E-09 and 9.56E-17 Pa).

Therefore it is expected that the vapour pressure is very low. The value selected below is the minimum value to be used in the EUSES program and seems to represent a worst case.

Key value for chemical safety assessment

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

Additional information