Registration Dossier
Registration Dossier
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EC number: 293-048-9 | CAS number: 91051-00-2
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:
- This endpoint study record is a QSAR prediction. The estimated value of atmospheric half-life is sufficient to fulfil the information requirements as further explained in the provided endpoint summary. The reliable documentation of the applied method (QMRF) is attached under “Attached justification” in this endpoint summary.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Principles of method if other than guideline:
- AOPWIN v1.92 model is based on the Structure-Activity Relationships (SAR). It estimates the gas-phase reaction rate for the reaction between the most prevalent atmospheric oxidant, hydroxyl radicals, and a chemical. Gas-phase ozone radical reaction rates are also estimated for olefins and acetylenes. Atmospheric half-lives for each chemical are automatically calculated using assumed average hydroxyl radical and ozone concentrations.
- GLP compliance:
- no
- DT50:
- 15 372 h
- Remarks on result:
- other: QSAR calculation
- Remarks:
- octanoic acid
- DT50:
- 11 485 h
- Remarks on result:
- other: QSAR calculation
- Remarks:
- decanoic acid
- DT50:
- 641 d
- Remarks on result:
- other: QSAR calculation
- Remarks:
- octanoic acid
- DT50:
- 479 d
- Remarks on result:
- other: QSAR calculation
- Remarks:
- decanoic acid
- Validity criteria fulfilled:
- yes
- Conclusions:
- The atmospheric half-life was calculated with 15,372 and 11,485 hours (641 and 479 days) for octanoic acid and decanoic acid, respectively. The DT50 was estimated using AOPWIN v1.92. Octanoic acid and decanoic acids are carboxylic acid that are within the domain of the AOPWIN v1.92 database. They do not contain any additional functional groups or fragments that are not represented by the training set compounds.
- Executive summary:
Information on the atmospheric half-life is not an information requirement according to Regulation (EC) 1907/2006 Annex VII - X. However,degradation of unsaturated hydrocarbons by reaction with sunlight in the presence of oxygen can be a significant removal process where such substances are present in or near the surface of water. Hence, atmospheric half-life for octanoic acid and decanoic acid was calculated.
Reference
Applicability domain:
Octanoic acid and decanoic acids are carboxylic acid that arewithin the domain of the AOPWIN v1.92 database. Theydo not contain any additional functional groups or fragments that are not represented by the compounds applied in the training set.
Uncertainty of prediction:
The QSAR results of octanoic acid and decanoic acid can be considered as valid.
For more information please refer to the attached QMRF document under "Attached justification" in this endpoint summary.
Description of key information
The atmospheric half-life was calculated with 15,372 and 11,485 hours (641 and 479 days) for octanoic acid and decanoic acid, respectively.
Key value for chemical safety assessment
Additional information
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