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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
phototransformation in air
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
no guideline followed
Principles of method if other than guideline:
Rates of photo-oxidative degradation of the test substance metabolites in the atmosphere were estimated. The reaction rates of these metabolites were estimated by the EPI program. The overall rate constants were used to determine the atmospheric half-life of these metabolites.
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
(3S,6S,7R,8R)-8-benzyl-3-(3-hydroxy-4-methoxypyridine-2-amido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
Cas Number:
167173-85-5
Molecular formula:
C26H30N2O9
IUPAC Name:
(3S,6S,7R,8R)-8-benzyl-3-(3-hydroxy-4-methoxypyridine-2-amido)-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate
Specific details on test material used for the study:
Metabolites: X642188, X696872, X12264475, X763024, X12313581, X696476, X11963422, X12314005, X12019520, X12255349, X12335723, X12386481 and X12446477

Study design

Estimation method (if used):
The Estimation Program Interface (EPI, version 4.11 US EPA)
Details on test conditions:
The Estimation Program Interface (EPI, version 4.11 US EPA) estimates the rate constant for the atmospheric, gas-phase reaction between photochemically-produced hydroxyl radicals and organic chemicals. It also estimates the rate constant for the gas-phase reaction between ozone and olefinic and acetylenic compounds. The rate constants estimated by the program are then used to calculate atmospheric half-lives for organic compounds based upon average atmospheric concentrations of hydroxyl radicals and ozone.

Results and discussion

Degradation rate constantopen allclose all
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.326 days (3.907 hours)
Remarks:
Metabolite: X642188
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.284 days (3.411 hours)
Remarks:
Metabolite: X696872
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.456 days (5.468 hours)
Remarks:
Metabolite: X12264475
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.720 days (8.644 hours)
Remarks:
Metabolite: X763024
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 1.344 days (16.132 hours)
Remarks:
Metabolite: X12313581
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 3.043 days (36.514 hours)
Remarks:
Metabolite: X696476
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.673 days (8.072 hours)
Remarks:
Metabolite: X11963422
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.815 days (9.777 hours)
Remarks:
Metabolite: X12314005
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.279 days (3.347 hours)
Remarks:
Metabolite: X12019520
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.264 days (3.163 hours)
Remarks:
Metabolite: X12255349
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.338 days (4.060 hours)
Remarks:
Metabolite: X12335723
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.484 days (5.811 hours)
Remarks:
Metabolite: X12386481
Key result
Reaction with:
other: Assuming hydroxyl radical concentration of 1.5E6 OH radicals/cm3
Rate constant:
0 cm³ molecule-1 s-1
Remarks on result:
other: Half life: 0.376 days (4.508 hours)
Remarks:
Metabolite: X12446477

Applicant's summary and conclusion

Conclusions:
The calculated half-lives of the test substance metabolites were in the range of 3.1 to 36.5 hours.
Executive summary:

The atmospheric half-lives of XDE-777 metabolites X642188, X696872, X12264475, X763024, X12313581, X696476, X11963422, X12314005, X12019520, X12255349, X12335723, X12386481 and X12446477 have been calculated using the Estimation Program Interface (EPI), US EPA. Using the EPI, overall degradation rate constants and corresponding half-lives, assuming a hydroxyl radical concentration of 1.5E6 OH radicals/cm3 and a 12-hour daylight period, were calculated.


The overall degradation rate constants were 32.8483E-12, 37.6289E-12, 23.4748E-12, 14.8484E-12, 7.9564E-12, 3.5151E-12, 15.9014E-12, 13.1284E-12, 38.3479E-12, 40.5827E-12, 31.6175E-12, 22.0880E-12 and 28.4701E-12 cm3/molecule-sec and the corresponding half-lives were 0.326 days (3.907 hours), 0.284 days (3.411 hours), 0.456 days (5.468 hours), 0.720 days (8.644 hours), 1.344 days (16.132 hours), 3.043 days (36.514 hours), 0.673 days (8.072 hours), 0.815 days (9.777 hours), 0.279 days (3.347 hours), 0.264 days (3.163 hours), 0.338 days (4.060 hours), 0.484 days (5.811 hours) and  0.376 days (4.508 hours) for the metabolites X642188, X696872, X12264475, X763024, X12313581, X696476, X11963422, X12314005, X12019520, X12255349, X12335723, X12386481 and X12446477 respectively.