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Environmental fate & pathways

Phototransformation in air

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Reference
Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: 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:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs
Principles of method if other than guideline:
1. SOFTWARE
EPI Suite v4.10 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
AOPWIN v1.92, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See test material information

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.


GLP compliance:
no
Estimation method (if used):
PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 radicals/cm3
- Degradation rate constant: 116.4474 E-12 cm3/molecule-sec (Cis-isomer), 124.0474 E-12 cm3/molecule-sec (Trans-isomer)
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOPWIN v1.92
DT50:
3.307 h
Test condition:
calculation based on a 24 h day, Cis-isomer
DT50:
3.104 h
Test condition:
calculation based on a 24 h day, Trans-isomer

For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables". The estimation is based on a 24 hour day.

Description of key information

DT50 = 3.3 h (cis-isomer) and 3.1 (trans-isomer) (AOP WIN v1.92)

Key value for chemical safety assessment

Additional information

No studies investigating the indirect photolysis of the substance are available. Using the estimation program EpiSuite (AOP WIN v1.92), half-lives of 3.307 and 3.104 hours were calculated for the cis- and trans-isomer, respectively, assuming OH-radicals as sensitisers (Knoell Consult GmbH, 2012).