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

Long-term toxicity to fish

Administrative data

Endpoint:

long-term toxicity to fish

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:
ECOSAR (Ecological Structure Activity Relationships system) (US Environmental Protection Agency’s Office of Pollution Prevention and Toxics, version 1.11) Class Program is a computerized predictive system that estimates aquatic toxicity. The program estimates a chemical's acute (short-term) toxicity and chronic (long-term or delayed) toxicity to aquatic organisms such as fish, aquatic invertebrates, and aquatic plants by using computerized Structure Activity Relationships (SARs).
Aquatic toxicity of untested chemicals is predicted based on their structural similarity to chemicals for which aquatic studies are available. The toxicity data used to build the SARs are collected from publicly available experimental studies and confidential submissions provided to the U.S. EPA New Chemicals Program. The SARs in ECOSAR express correlations between a compound's physicochemical properties and its toxicity within specific chemical classes.

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

Effect concentrations

Dose descriptor:

other: ChV

Effect conc.:

1.806 mg/L

Any other information on results incl. tables

The prediction of chronic aquatic toxicity on Pimephales promelas for the target chemical resulted to be reliable.

Chemical	ChV (mg/l)	Reliability assessment
bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate	1.806	RELIABLE

Applicant's summary and conclusion

Conclusions:

The prediction of chronic aquatic toxicity on Pimephales promelas for the target chemical resulted to be reliable.
The chronic value for this endpoint is 1.806 mg/L.