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Environmental fate & pathways

Additional information on environmental fate and behaviour

Administrative data

Endpoint:
additional information on environmental fate and behaviour
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
The source experimental data for the model originate from different labs and different experiment series, adding to uncertainty, however, previous (and present) successful modeling add to the consistence of the data. The significant size of the dataset and the statistical quality (RMS, correlation coefficients etc.) of the model supports reliable predictions within the margins of the experimental error. The similarity of the analogues together with the correct estimates supports potential prediction consistency.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2012
Report date:
2012

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: OECD 301 Ready Biodegradability (Persistence: Biotic degradation in air)
Principles of method if other than guideline:
Type of model: QSAR model 4.0.4 for persistence: biotic degradation in air
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Ethyl 2-cyano-3-ethoxyacrylate
EC Number:
202-299-5
EC Name:
Ethyl 2-cyano-3-ethoxyacrylate
Cas Number:
94-05-3
Molecular formula:
C8H11NO3
IUPAC Name:
ethyl 2-cyano-3-ethoxyacrylate

Results and discussion

Any other information on results incl. tables

Log(T(0.5)) = 1.89;

T (0.5) = 77.9 h

There is no unique persistence scale under REACH legislation. Different sources have used different scales, for instance according to Mackay, D., Shiu, W.Y., Ma, K.C. Physical-chemical properties and Environmental Fate Handbook, CRC, Chapman and Hall/CRC, Boca Raton, FL (USA), 2000, the following persistence categories can be set:

 persistence  Very high  high  medium  low
 T(0.5) (h)  T > 30000  3000<T<30000  300<T<3000  T≤300

Ethyl 2-cyano-3-ethoxyacrylate falls into the “low persistence” category.

There is a REACH-related document: M. Scheringer, M. MacLeod, M. Matthies; Persistence Criteria in the REACH Legislation: Critical Evaluation and Recommendations, Final Report, 2006, where a 2-day criterion is set: “The value of 2 days is based on the consideration that transport in air is efficient and that within 2 days trans-boundary transport can occur (from several 100 to more than 1000 km).” and “Therefore, the 2-days criterion reflects a “critical” time scale of transport in air. The criterion is defined in terms of persistence but here persistence is a surrogate for mobility. According to this classification, 2-cyano-3- ethoxyacrylate is predicted to be “persistent”. However, it has to be remembered, that 2-cyano-3-ethoxyacrylate is a very reactive compound and various chemical reactions depending on the conditions will remove it from the environment considerably faster than 2 days. Therefore, the overall evaluation results in “Low persistence” classification.

Applicant's summary and conclusion

Conclusions:
The T(0.5) value, predicted by the QSAR model 4.0.4 for persistence: biotic degradation in air, was 77.9 hours. Ethyl 2-cyano-3-ethoxyacrylate falls into the “low persistence” category.

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