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EC number: 945-878-4 | CAS number: 93165-40-3
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- From 10 to 16 2017
- 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:
- 1. SOFTWARE
iSafeRat® HA-QSAR toolbox v1.1
2. MODEL (incl. version number)
iSafeRat® HA-QSAR v1.3 to predict Vapour Pressure
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent 1 CC1(C2CCC(=C)C1C2)C
Constituent 2 CC1=CCC2C(C1)C2(C)C
Constituent 3 CC1=CCC2CC1C2(C)C
Constituent 4 CC1=CCC(CC1)C(=C)C
Constituent 5 CC(=CCCC(=C)C=C)C
Constituent 6 CC1=CC2C(CCC(=C2CC1)C)C(C)C
Constituent 7 CC1=CCC(C=C1)C(C)C
Constituent 8 CC1=CCC2(C1C2)C(C)C
Constituent 9 CC(C)C12CCC(=C)C1C2
Constituent 10 CC1=CCC(=CC1)C(C)C
Constituent 11 CC1=CCC(CC1)(C(C)C)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
5. APPLICABILITY DOMAIN
See attached QPRF
6. ADEQUACY OF THE RESULT
See attached QPRF - Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Deviations:
- yes
- Remarks:
- QSAR model
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 357 Pa
- Remarks on result:
- other: Constituent 1
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 304 Pa
- Remarks on result:
- other: Constituent 2
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 544 Pa
- Remarks on result:
- other: Constituent 3
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 239 Pa
- Remarks on result:
- other: Constituent 4
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 343 Pa
- Remarks on result:
- other: Constituent 5
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 2.91 Pa
- Remarks on result:
- other: Constituent 6
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 286 Pa
- Remarks on result:
- other: Constituent 7
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 651 Pa
- Remarks on result:
- other: Constituent 8
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 372 Pa
- Remarks on result:
- other: Constituent 9
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 181 Pa
- Remarks on result:
- other: Constituent 10
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 12.7 Pa
- Remarks on result:
- other: Constituent 11
- Conclusions:
- The vapour pressure values of constituents are between 2.91 and 651 Pa.
- Executive summary:
A calculation method prediction was performed to assess the vapour pressure of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 104. The criterion predicted was the vapour pressure in Pa at 25°C.
The vapour pressure determination of the individual constituents of the mixture was performed usinga method based on a linear regression equations for a series of common structures (for example alkanes) have been generated using high quality vapour pressure data.In the majority of cases data for vapour pressure were obtained from the following methods described in the OECD Guideline No. 104: isoteniscope, dynamic, static, effusion (vapour pressure balance or loss of weight) and gas saturation methods. Likewise, data for boiling points were obtained from the following methods described in the OECD Guideline No. 103: DSC (Differential Scanning Calorimetry), DTA (Differential Thermal Analysis), dynamic method, capillary (Siwoloboff) method, ebulliometer, distillation and photocell detection.
The vapour pressure values are calculated as follows:
Constituent 1 357
Constituent 2 304
Constituent 3 544
Constituent 4 239
Constituent 5 343
Constituent 6 2.91
Constituent 7 286
Constituent 8 651
Constituent 9 372
Constituent 10 181
Constituent 11 12.7
Reference
Results
The results below are the vapour pressure values for each constituent of the test item,a UVCB substance, anticipated during a study following the OECD Guideline No. 104:
The vapour pressure values are calculated as follows:
Constituents |
vapour pressure (Pa) at 25 °C |
95% confidence limits (Pa) |
Constituent 1 |
357 |
339 – 376 |
Constituent 2 |
304 |
288 – 321 |
Constituent 3 |
544 |
516 – 573 |
Constituent 4 |
239 |
227 – 252 |
Constituent 5 |
343 |
325 – 361 |
Constituent 6 |
2.91 |
2.77 – 3.07 |
Constituent 7 |
286 |
272 – 302 |
Constituent 8 |
651 |
618 – 686 |
Constituent 9 |
372 |
352 – 392 |
Constituent 10 |
181 |
171 – 190 |
Constituent 11 |
12.7 |
10.2 – 15.8 |
Description of key information
The vapour pressure values of constituents are between 2.91 and 651 Pa.
Key value for chemical safety assessment
Additional information
A calculation method prediction was performed to assess the vapour pressure of the test item. This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 104. The criterion predicted was the vapour pressure in Pa at 25°C.
The vapour pressure determination of the individual constituents of the mixture was performed usinga method based on a linear regression equations for a series of common structures (for example alkanes) have been generated using high quality vapour pressure data.In the majority of cases data for vapour pressure were obtained from the following methods described in the OECD Guideline No. 104: isoteniscope, dynamic, static, effusion (vapour pressure balance or loss of weight) and gas saturation methods. Likewise, data for boiling points were obtained from the following methods described in the OECD Guideline No. 103: DSC (Differential Scanning Calorimetry), DTA (Differential Thermal Analysis), dynamic method, capillary (Siwoloboff) method, ebulliometer, distillation and photocell detection.
The vapour pressure values are calculated as follows:
Constituent 1 357
Constituent 2 304
Constituent 3 544
Constituent 4 239
Constituent 5 343
Constituent 6 2.91
Constituent 7 286
Constituent 8 651
Constituent 9 372
Constituent 10 181
Constituent 11 12.7
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