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Environmental fate & pathways

Biodegradation in water: screening tests

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Endpoint:
biodegradation in water: ready biodegradability
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
The biodegradation potential of the target substance, 2,5-furandione, dihydro-, mono- C18- alkenyl derivs. reaction products with potassium hydroxide, was predicted using the validated QSAR model CATALOGIC 301C, developed by the Laboratory of Mathematical Chemistry, Bulgaria. Although the target is > 99% pure, the two minor impurities, differing only in alkyl chain length (C16 & C20 compared to C18 for target), were also included in the prediction.
Qualifier:
according to
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
Key result
Value:
68
Remarks on result:
readily biodegradable based on QSAR/QSPR prediction
Validity criteria fulfilled:
yes
Remarks:
valid prediction result; validated according to OECD principles of validation
Interpretation of results:
readily biodegradable
Conclusions:
The target substance is predicted to be readily biodegradable by validated QSAR prediction. The prediction is in the model's applicability domain.
Executive summary:

The biodegradation potential of the target substance, 2,5-furandione, dihydro-, mono- C18- alkenyl derivs. reaction products with potassium hydroxide, was predicted using the validated QSAR model CATALOGIC 301C, developed by the Laboratory of Mathematical Chemistry, Bulgaria. Chromatographic analysis (LC MS) identifies a main constituent (> 99%) and two minor constituents of the target substance differing only in alkyl chain length (C16 & C20 compared to C18 for target).  To make the prediction robust, the target substance was modeled as a mixture of all three constituents. 

As expected, all three constituents individually and the mixture as a whole, is predicted to be readily biodegradable. The model predicts a 28-day biodegradation of 68%, with a primary half-life of < 1 day and an ultimate half-life of 16.86 days. Both the prediction and the QSAR model are validated according to the OECD principles of validation of QSAR predictions. The attached QMRF provides all pertinent information about the QSAR model, including information on its training and validation sets. This prediction is also supported by read-across prediction made using the OECD QSAR Toolbox.

Conclusion: The target substance is predicted to be 'readily biodegradable' and the prediction is reliable and robust and can be used for regulatory purposes.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Endpoint:
biodegradation in water: ready biodegradability
Type of information:
read-across based on grouping of substances (category approach)
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Justification for type of information:
The biodegradation potential of the target substance, 2,5-furandione, dihydro-, mono- C18- alkenyl derivs. reaction products with potassium hydroxide, was predicted by read-across using the OECD QSAR Toolbox v3.4.0.17 (2016).

Although the target is > 99% pure, the two minor impurities, differing only in alkyl chain length (C16 & C20 compared to C18 for target), were also included in the prediction.
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
Version / remarks:
some analogue data may be based on other guidelines
Parameter:
% degradation (O2 consumption)
Value:
> 74
Sampling time:
28 d
Remarks on result:
readily biodegradable based on QSAR/QSPR prediction
Remarks:
read-across prediction
Validity criteria fulfilled:
yes
Remarks:
valid prediction result; validated according to OECD principles of validation
Interpretation of results:
readily biodegradable
Conclusions:
The target substance is predicted to be readily biodegradable by validated read-across prediction. The prediction is in the applicability domain.
Executive summary:

The target substance, 2,5-furandione, dihydro-, mono- C18- alkenyl derivs. reaction products with potassium hydroxide, was assessed for ready biodegradability by read-across using the OECD QSAR Toolbox. Chromatographic analysis (LC MS) identifies a main constituent (> 99%) and two minor constituents of the target substance. To make the prediction robust, the target was assessed as a mixture of all three constituents, where each constituent was individually assessed and then the target assessed as mixture. 'Organic functional group' was used as the basis for categorization for the constituents and further sub-categorization was done based on test endpoint, study guideline and structural similarity.

The target substance was then assessed as a mixture, by independent mode of action, from its three individual constituents. All three constituents and the mixture are readily biodegradable, a result which is also backed up by QSAR assessment. 

Conclusion: the target substance, 2,5-furandione, dihydro-, mono- C18- alkenyl derivs. reaction products with potassium hydroxide, is predicted to be readily biodegradable. The prediction is reliable and robust and can be used for regulatory purposes.

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Description of key information

The biodegradation potential of the target substance, 2,5-furandione, dihydro-, mono- C18- alkenyl derivs. reaction products with potassium hydroxide, was predicted using the validated QSAR model CATALOGIC 301C as well as by read-across using the OECD QSAR Toolbox.

 

Chromatographic analysis (LC MS) identifies the main constituent (> 99%) and two minor constituents of the target substance differing only in alkyl chain length (C16 & C20 compared to C18 for target).  To make the prediction robust, the target substance was modeled as a mixture of all three constituents. 

 

As expected, all three constituents individually and the mixture as a whole, is predicted to be readily biodegradable. The QSAR model predicts a 28-day biodegradation of 68%, with a primary half-life of < 1 day and an ultimate half-life of 16.86 days.  This prediction is also supported by read-across prediction made using the OECD QSAR Toolbox, which predicts the 28 -day biodegradation of the target substance as 74.1%.

 

The QSAR prediction, QSAR model and the Read-across prediction are validated according to the OECD principles of validation of QSAR predictions. 

 

Conclusion: The target substance is predicted to be 'readily biodegradable' and the prediction is reliable and robust and can be used for regulatory purposes.

Key value for chemical safety assessment

Biodegradation in water:
readily biodegradable

Additional information