Registration Dossier
Registration Dossier
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EC number: 200-875-0 | CAS number: 75-50-3
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
not specified
2. MODEL (incl. version number)
Level 1 Fugacity model
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCN(CC)CC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
See attached QPRF.
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- See attached QPRF for reliability assessment.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 009
Materials and methods
- Model:
- calculation according to Mackay, Level I
- Release year:
- 2 004
- Media:
- air - biota - sediment(s) - soil - water
Test material
- Reference substance name:
- Trimethylamine
- EC Number:
- 200-875-0
- EC Name:
- Trimethylamine
- Cas Number:
- 75-50-3
- Molecular formula:
- C3H9N
- IUPAC Name:
- N,N-dimethylmethanamine
Constituent 1
- Specific details on test material used for the study:
- CN(C)C
Study design
- Test substance input data:
- - Molar mass: 59.11 g/mol (EPIWin)
- Data temperature: 25 °C (Daubert, Danner, 1989)
- Water solubility: 4.1E5 mg/L (Beilstein)
- Vapour pressure: 2.15E5 Pa (Daubert, Danner, 1989)
- log Pow: 0.0386 (EPIWin)
- Melting point: -117.2 °C (Beilstein)
Results and discussion
Percent distribution in media
- Air (%):
- 91.5
- Water (%):
- 8.54
- Soil (%):
- 0
- Sediment (%):
- 0
- Susp. sediment (%):
- 0
- Biota (%):
- 0
- Aerosol (%):
- 0
Any other information on results incl. tables
The data refer to the uncharged molecule (calculated pKa value: 9.94)
Applicant's summary and conclusion
- Conclusions:
- In air TMA shows a distribution level of 91.5 % and in air 8.54 %.
- Executive summary:
The distribution calculation for trimethylamine was determined for air with 91.5 % and for water with 8.54 %. The calculation was performed according Mackay Level I.
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