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EC number: - | CAS number: -
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 12 Jan 2021 to 18 Mar 2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Version / remarks:
- March 04, 2016
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- March 23, 2006
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- effusion method: isothermal thermogravimetry
Test material
- Reference substance name:
- 4-[4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl]-N-[2-methoxy-4-(morpholin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
- Cas Number:
- 1903009-55-1
- Molecular formula:
- C27H30N8O4
- IUPAC Name:
- 4-[4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl]-N-[2-methoxy-4-(morpholin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
Batch (Lot) Number: I20HD2581
Expiry date: 15 August 2022
Physical Description: Yellow powder
Purity: 97.1%
Purity/Composition correction factor: 1.00
STORAGE CONDITIONS
Storage Conditions: At room temperature
Results and discussion
Vapour pressureopen allclose all
- Key result
- Test no.:
- #1
- Temp.:
- 20 °C
- Vapour pressure:
- < 0 Pa
- Key result
- Test no.:
- #2
- Temp.:
- 25 °C
- Vapour pressure:
- < 0 Pa
Transition / decomposition
- Transition / decomposition:
- ambiguous
- Remarks:
- From 210°C a non-linear weightless was observed. This was most likely due to reaction and/or decomposition of the test item
- Transition temp.:
- 210 °C
- Vapour pressure at 10°C below transition temperature:
- 0.016 Pa
- Vapour pressure at 20°C below transition temperature:
- 0.006 Pa
Any other information on results incl. tables
Reference Substances
Each reference substance was measured in duplicate by TGA using a temperature program that was specific for the substance. Plots of log vT obtained at elevated temperatures and 1/T were inter- or extrapolated to determine the log vT values at 20°C (log vT,20). The log vT values were plotted against the logarithm of the vapour pressure at 20°C in Pascal units (log PT, 20), shown in Figure 4. Linear regression analysis using the least squares method yielded an equation of log PT,20 = 1.17 ´ log vT,20 + 4.75. The coefficient of correlation (r) was > 0.99. The constants c and d specific for the experimental arrangement were 1.17 and 4.75, respectively.
Reference substance | Reference PT values | Corresponding PT values | Literature | ||
[Pa] | [mm Hg] | [Pa] | [mm Hg] | ||
Benzo(ghi)perylene | 1.33 ´ 10-8 | 1.00 ´ 10-10 | 3.06 ´ 10-8 # | 2.30 ´ 10-10 # | 1 |
Chrysene | 8.40 ´ 10-7 | 6.30 ´ 10-9 | 1.53 ´ 10-6 # | 1.15 ´ 10-8 # | 2 |
Hexachlorobenzene | 1.47 ´ 10-3 | 1.10 ´ 10-5 | 4.25 ´ 10-3 # | 3.19 ´ 10-5 # | 1 |
Naphthalene | 7.56 ´ 100 | 5.67 ´ 10-2 | 1.15 ´ 101 | 8.61 ´ 10-2 | 3 |
Water | 2.34 ´ 103 | 1.75 ´ 101 | 3.17 ´ 103 | 2.38 ´ 101 | 3 |
# Determined by the vapour pressure regression curve of the validation study. No literature value was available.
1 Verschueren, K., Handbook of environmental data on organic chemicals, 4th edition, Wiley Chemistry.
2 Borges, H.T., Formal toxicity summary for Chrysene, The Risk Assessment Information System (RAIS), 1994.
3 Lide, D.R., CRC Handbook of Chemistry and Physics, 79th edition, CRC Press LLC., Boca Raton, FL, USA, 1998.
Results
In the range of 170°C and 200°C a log p versus 1/T curve for the test item could not be determined since the coefficient of correlation (r) was < 0.99 (data is archived in the raw data). From 210°C a non-linear weightless was observed. This was most likely due to reaction and/or decomposition of the test item.
Since no accurate vapour pressure could be calculated from the obtained results the weight losses of the test item were compared with the results of chrysene at the temperatures of 170°C and 190°C. Since the weight loss of the test item was lower than the weight loss of the reference compound, the vapour pressure of the test item is considered to be below the vapour pressure of chrysene. According to this the vapour pressure of the test item is given in the table below.
Temperature | Weight loss | νT | log νT | log PT | PT |
170 | 0.262911 | 3.14 x 10-5 | -4.50 | -0.54 | 2.9 x 10-1 |
| 0.271886 | 3.25 x 10-5 | -4.49 | -0.52 | 3.0 x 10-1 |
180 | 0.0854129 | 1.02 x 10-5 | -4.99 | -1.11 | 7.8 x 10-2 |
| 0.0967818 | 1.16 x 10-5 | -4.94 | -1.05 | 9.0 x 10-2 |
190 | 0.0785152 | 9.37 x 10-6 | -5.03 | -1.15 | 7.0 x 10-2 |
| 0.0685635 | 8.18 x 10-6 | -5.09 | -1.22 | 6.0 x 10-2 |
200 | 0.0907036 | 1.08 x 10-5 | -4.97 | -1.08 | 8.3 x 10-2 |
| 0.160282 | 1.91 x 10-5 | -4.72 | -0.79 | 1.6 x 10-1 |
Vapour Pressure of the Test Item
| 20°C | 25°C | ||
| [Pa] | [mm Hg] | [Pa] | [mm Hg] |
Test item | < 8.4 ´ 10-7 | < 6.3 ´ 10-9 | < 1.5 ´ 10-6 | < 1.1 ´ 10-8 |
Applicant's summary and conclusion
- Conclusions:
- The isothermal TGA effusion method was applied for the determination of the vapour pressure of JNJ-73848268-AAA (T003903).
The vapour pressure of the test item at 20°C (293K) and 25°C (298K) was <8.4E-7 Pa (or <6.3E-9 mmHg) at 20°C, and <1.5E-6 Pa (or <1.1E-8 mmHg) at 25°C.
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