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EC number: 841-500-6 | CAS number: 1903008-80-9
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 20 Oct 2020 to 01 Dec 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
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:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EC Guideline A.24. Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
Test material
- Reference substance name:
- N-{5-[(4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl)amino]-4-methoxy-2-(morpholin-4-yl)phenyl}prop-2-enamide
- EC Number:
- 841-500-6
- Cas Number:
- 1903008-80-9
- Molecular formula:
- C30H34N8O3
- IUPAC Name:
- N-{5-[(4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl)amino]-4-methoxy-2-(morpholin-4-yl)phenyl}prop-2-enamide
- Test material form:
- solid: particulate/powder
Constituent 1
- Specific details on test material used for the study:
- SOURCE OF TEST MATERIAL
- lot/batch number of test material: M20BD0542
- Expiry date: 19 February 2022 (retest date)
- Physical Description: Slightly greenish yellow powder
- Purity: 99.8%
- Purity correction factor: 1.00
STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: At room temperature
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.9
- pH:
- 11
- Remarks on result:
- other: Value corresponding to major peak observed on the chromatogram.
- Type:
- log Pow
- Partition coefficient:
- 5.6
- pH:
- 7
- Remarks on result:
- other: Column temperature was 35°C ± 1°C
- Details on results:
- Calculation method
The Pow of the test item was calculated to be 2.9 x 10E3 (log Pow 3.5) using the Rekker calculation method.
No pKa values for acidic groups in the molecular structure of the test item in the logarithm
range of 1 - 14 were calculated.
The pKa values in the logarithm range of 1 - 14 for basic groups in the molecular structure of
the test item were calculated using the Perrin calculation method. Two basic groups were identified in the molecular structure of the test item, which had pKa values of 2.0 and 8.9.
Main study
pH 7
In the chromatogram of the test solution, one test item peak was observed. The equation of the
regression line was: log k’ = 0.324 × log Pow – 0.814 (r = 0.993, n = 12). Detailed results are given in the table in the field 'Any other information on results incl. tables'.
pH 11
In the chromatogram of the test solution, one test item peak was observed. The equation of the
regression line was: log k’ = 0.327 × log Pow – 0.982 (r = 0.98, n = 12). Detailed results are given in the table in the field 'Any other information on results incl. tables'.
Any other information on results incl. tables
POW of the test item - ph 7
Substance | Retention time (min) | Log POW | POW | ||
tr,1 [min] | tr,2 [min] | mean tr (n=2) | |||
Formamide (t0) | 0.605 | 0.606 | 0.606 |
|
|
Benzylalcohol | 0.772 | 0.774 |
| 1.1 |
|
Toluene | 1.477 | 1.477 |
| 2.7 |
|
1,4-Dichlorobenzene | 1.888 | 1.888 |
| 3.4 |
|
Dibenzyl | 4.117 | 4.110 |
| 4.8 |
|
Triphenylamine | 7.487 | 7.467 |
| 5.7 |
|
4,4’-DDT | 10.527 | 10.508 |
| 6.5 |
|
Test item | 6.552 | 6.542 | 6.547 | 5.6 | 3.7 x 105 |
POW of the test item – pH 11
Substance | Retention time (min) | Log POW | POW | Peak area (%) | ||
tr,1 [min] | tr,2 [min] | mean tr (n=2) | ||||
Formamide (t0) | 0.588 | 0.620 | 0.604 |
|
|
|
Benzylalcohol | 0.701 | 0.705 |
| 1.1 |
|
|
Toluene | 1.279 | 1.280 |
| 2.7 |
| |
1,4-Dichlorobenzene | 1.605 | 1.604 |
| 3.4 |
| |
Dibenzyl | 3.097 | 3.081 |
| 4.8 |
| |
Triphenylamine | 5.142 | 5.126 |
| 5.7 |
| |
4,4’-DDT | 7.352 | 7.367 |
| 6.5 |
| |
Test item – peak 1 | 1.305 | 1.309 | 1.307 | 3.2 | 1.6 x 103 | 4.2 |
Test item – peak 2 | 2.574 | 2.566 | 2.570 | 4.6 | 3.7 x 104 | 0.78 |
Test item – peak 3 | 3.192 | 3.183 | 3.188 | 4.9 | 8.6 x 104 | 95 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method at pH 7 and pH 11 was applied for the determination of the partition coefficient (Pow) of JNJ-73841937-AAA (T003925).
The log Pow value of the test item at pH 7 was 5.6. The log Pow values of the test item at pH 11 were 3.2, 4.6 and 4.9 for peak 1, 2 and 3, respectively.
Experimentally obtained log Pow values are different compared to log Pow values obtained using the calculation method. The calculation method was based on the theoretical fragmentation of the molecule. Taking into consideration predicted pKa values it was expected that molecule is in non-ionized form at pH 11 and in ionized form at pH 7 (environmentally relevant pH). Therefore it was expected that log Pow value at pH 11 is higher than log Pow value at pH 7.
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