Registration Dossier
Registration Dossier
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EC number: 700-992-1 | CAS number: -
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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:
- see attached justification
1. SOFTWARE
EPI Suite 4.10
2. MODEL (incl. version number)
AOPWIN (Atmospheric Oxidation Rate Program©) Program, Version 1.92
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
see confidential details on test material
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached justification
5. APPLICABILITY DOMAIN
see attached justification
6. ADEQUACY OF THE RESULT
see attached justification - Qualifier:
- according to guideline
- Guideline:
- other: QSAR method used according to REACh guidance document on QSAR R.6
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA guidance on Information Requirements and Chemical Safety Assessment, Chapter R.7b, 2017
- Version / remarks:
- Appendix R.7.9-4, p 274ff
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on Information Requirements and Chemical Safety Assessment, Chaper R.11, 2017
- Version / remarks:
- p 61
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite 4.10,
- Model(s) used: AOPWIN (Atmospheric Oxidation Rate Program©) Program, Version 1.92
- Model description: see 'Attached justification' QMRF_AOPWIN_Tetrabutan_representatives.pdf
- Justification of QSAR prediction: see 'Attached justification' QMRF_AOPWIN_Tetrabutan_representatives.pdf - GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals:
1.5 × 10 6 molecules (radicals)/cm3 per 12-h of daylight
- Degradation rate constant:
see results table
- Temperature for which rate constant was calculated:
298 K
- Computer programme:
AOPWIN (Atmospheric Oxidation Rate Program©) Program, Version 1.92 - Key result
- DT50:
- 6.6 h
- Test condition:
- substance1
- Key result
- DT50:
- 6.1 h
- Test condition:
- substance2
- Key result
- DT50:
- 10.9 h
- Test condition:
- substance3
- Key result
- DT50:
- 6 h
- Test condition:
- substance4
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- For all C16 Tetrabutane isomers, the calculated half-life in the atmosphere is less than 11 hours for the reaction with naturally occuring OH radicals.
- Executive summary:
For 4 representative Tetrabutane (C16) structures with different degree of branching, the atmospheric half-life for the reaction with OH-radicals was calculated with AOPWIN (Atmospheric Oxidation Rate Program) Program, Version 1.9 (default settings). The atmospheric half-life is in the range of 6.6 to 10.9 hours.
The degree of branching ranges from not branched to extremely branched. Therefore the statement that the half-life is less than 11 hours can be applied to all C16 tetrabutane isomers for the reaction with naturally occuring OH radicals.
Reference
see attachment: AOP 4 Tetrabutanes (C16).pdf
Description of key information
For 4 representative Tetrabutane (C16) structures with different degree of branching, the atmospheric half-life for the reaction with OH-radicals was calculated with AOPWIN (Atmospheric Oxidation Rate Program) Program, Version 1.9 (default settings). The atmospheric half-life is in the range of 6.6 to 10.9 hours.
The degree of branching ranges from not branched to extremely branched. Therefore the statement that the half-life is less than 11 hours can be applied to all C16 tetrabutane isomers for the reaction with naturally occuring OH radicals.
Key value for chemical safety assessment
- Half-life in air:
- 11 h
Additional information
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