Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: screening tests

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2013

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Principles of method if other than guideline:

QSAR approach: Different tools were used, when possible, in order to apply a consensus approach and thus enhance the reliability of the predictions. In fact, a single in silico prediction model may provide acceptable results. However, by definition all models are simulation of reality, and therefore they will never be completely accurate; sometimes a single model will not work. When multiple models and multiple approaches are combined in a single consensus score, more accurate predictions can be achieved.
If two prediction methods that use data and different approaches are consistent, the reliability of prediction is better. The errors of a model/approach should be different from another, and therefore compensate.

Several computational tools are nowadays available for applying in silico approaches. Among them, for QSAR predictions the following was selected and used for the endpoint:
Estimation Program Interface (EPI) Suite (US Environmental Protection Agency’s Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC), version 4.10) is a collection of several modules for the prediction of physicochemical and environmental fate endpoints developed by the Environmental Protection Agency (EPA) and by the Syracuse Research Corporation (SRC). It allows to transfer a single SMILES notation to thirteen separate structure estimation programs that calculate several properties
Toxtree (Ideaconsultant, version 2.5.1) is a flexible and user-friendly open-source application that places chemicals into categories and predicts various kinds of toxic effect by applying decision tree approaches. The following decision trees are currently implemented: the Cramer classification scheme, Verhaar scheme for aquatic modes of action, rulebases for skin and eye irritation and corrosion, Benigni-Bossa rulebase for mutagenicity and carcinogenicity, structural alerts for identification of Michael Acceptors, START rulebase for persistence / biodegradation potential.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate

EC Number:

265-807-4

EC Name:

Bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] adipate

Cas Number:

65520-46-9

Molecular formula:

C26H50O10

IUPAC Name:

1,6-bis({2-[2-(2-butoxyethoxy)ethoxy]ethyl}) hexanedioate

Test material form:

other: liquid

Results and discussion

Any other information on results incl. tables

BIOWIN ready biodegradability prediction

Chemical	Ultimate Biodegradation Biowin3	Linear MITI model Biowin5	Non linear MITI model Biowin6	Ready biodegradability prediction
bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate	Weeks-	Readily biodegradable	Readily biodegradable	YES

Toxtree ready biodegradability prediction

Chemical	Toxtree biodegradability
bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate	Persistent

Applicant's summary and conclusion

Interpretation of results:

other: persistent

Conclusions:

BIOWIN results: the target chemical was predicted READILY BIODEGRADABLE; and Toxtree result: bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate was predicted PERSISTENT chemicals because of the identification of the ether aliphatic group, which is a functional group associated with low biodegradability.
A consensus assessment was performed according to the precautionary approach, which led to the conclusion: PERSISTENT.

Executive summary:

Consensus ready biodegradability prediction

Chemical	BIOWIN ready biodegradability prediction	Toxtree biodegradability	CONSENSUS PREDICTION
bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate	YES	Persistent	Persistent