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Short-term toxicity to aquatic invertebrates

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Administrative data

Endpoint:
short-term toxicity to aquatic invertebrates
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:
ACD/Percepta (Advanced Chemistry Development, Inc., Pharma Algorithms, Inc.) (release 2012) is a suite of comprehensive tools for the prediction of basic toxicity endpoints, including hERG Inhibition, CYP3A4 Inhibition, Genotoxicity, Acute Toxicity, Aquatic Toxicity, Eye/Skin Irritation, Endocrine System Disruption, and Health Effects. Predictions are made from chemical structure and based upon large validated databases and QSAR models, in combination with expert knowledge of organic chemistry and toxicology. It also allows to evaluate the robustness of the prediction by examining compounds similar to the target from the training set, together with literature data and reference. The models also provide an estimation of the reliability of the prediction, by a reliability index (RI). This index provides values in a range from 0 to 1 and gives an evaluation of whether a submitted compound falls within the Model Applicability Domain. Estimation of the RI takes into account the following two aspects: similarity of the tested compound to the training set and the consistency of experimental values for similar compounds. If the RI is less than 0.3 the prediction has to be considered not reliable while if RI is more than 0.5 the prediction results are considered reliable.
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

Constituent 1
Chemical structure
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:
bis{2-[2-(2-butoxyethoxy)ethoxy]ethyl} adipate
Test material form:
other: liquid

Results and discussion

Effect concentrations
Dose descriptor:
LC50
Effect conc.:
120 mg/L

Any other information on results incl. tables

ACD/Percepta acute aquatic toxicity on Daphnia predictions

Chemical

ACD/Percepta

LC50 (mg/L)

Reliability

index

Reliability assessment

bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate

120

0.44

BORDERLINE RELIABLE

ECOSAR acute aquatic toxicity on Daphnia predictions

Chemical

ECOSAR

LC50 (mg/L)

ECOSAR

Assessment

bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate

53.56*

Chemical may not be soluble enough to measure the predicted effect

Applicant's summary and conclusion

Conclusions:
The LC50 of test item is 120 mg/L.
Executive summary:

Chemical

ACD/Percepta

LC50 (mg/L)

Reliability

index

ECOSAR

LC50 (mg/L)

ECOSAR

Assessment

CONSENSUS PREDICTION

LC50 (mg/L)

bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate

120

0.44

53.56*

Chemical may not be soluble enough to measure the predicted effect

120

ECOSAR predictions of acute aquatic toxicity on Daphnia for bis(2-(2-(2-butoxyethoxy)ethoxy)ethyl) adipate resulted to be NOT reliable, since a warning on the prediction is provided due to the fact that it may not be soluble enough to measure the predicted effect.

The consensus prediction was computed taking into account only reliable predictions and according to a precautionary approach

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