bis(2-ethylhexyl) 4,4’-{6-[4-tert-butylcarbamoyl)anilino]-1,3,5-triazine-2,4-diyldiimino}dibenzoate

Long-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

long-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Standard QSAR estimation software

Justification for data waiving:

other:

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: QSAR

Title:

ECOSAR assessment

Author:

3V Sigma

Year:

2012

Bibliographic source:

ECOSAR v1.11 assessment

Report date:

2012

Materials and methods

Principles of method if other than guideline:

ECOSAR v1.11 standard Q(SAR) estimation software

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

421-450-8

EC Name:

-

Cas Number:

154702-15-5

Molecular formula:

C44H59N7O5

IUPAC Name:

2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate

Results and discussion

Effect concentrations

Duration:

21 d

Dose descriptor:

other: ChV

Effect conc.:

> 0.95 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Remarks on result:

other: ECOSAR v1.11

Details on results:

The substance has very low water solubility and shows no acute toxicity at saturation. To confirm the absence of chronic toxicity effects at the solubility limit, ECOSAR modeling was conducted using the SMILES structure. ECOSAR is a (Q)SAR modeling system designed by the USEPA and accepted worldwide for the estimation of aquatic toxicity from chemicals. Actual measured log Kow (4.12) and water solubility (0.00075 mg/L) values were input to the model to ensure accurate predictions. The results from the ECOSAR modeling are summarized in the following table:

Acute
Fish 96-hr LC50 9.484 mg/L*
Daphnia 48-hr LC50 7.071 mg/L*
Algae 96-hr EC50 7.276 mg/L*
Chronic
Fish ChV 0.859 mg/L*
Daphnia ChV 0.950 mg/L*
Algae ChV 3.878 mg/L*
* Chemical may not be soluble enough to measure any predicted effect.

As can be clearly seen, both the acute and chronic toxicity predictions for all three taxa result in values that demonstrate no effects at saturation, i.e., no toxicity would be observed at the limit of water solubility. These data are based on Neutral Organic SAR in the ECOSAR model. Similar results are shown for each of the ECOSAR classes also modeled to represent key component parts of the molecule.

Applicant's summary and conclusion

Conclusions:

The substance is not chronically toxic at the limits of water solubility.

Executive summary:

The substance has very low water solubility and shows no acute toxicity at saturation. To confirm the absence of chronic toxicity effects at the solubility limit, ECOSAR modeling was conducted using the SMILES structure. ECOSAR is a (Q)SAR modeling system designed by the USEPA and accepted worldwide for the estimation of aquatic toxicity from chemicals. Actual measured log Kow (4.12) and water solubility (0.00075 mg/L) values were input to the model to ensure accurate predictions. The results from the ECOSAR modeling are summarized in the following table:

Acute

Fish 96-hr LC50 9.484 mg/L*

Daphnia 48-hr LC50 7.071 mg/L*

Algae 96-hr EC50 7.276 mg/L*

Chronic

Fish ChV 0.859 mg/L*

Daphnia ChV 0.950 mg/L*

Algae ChV 3.878 mg/L*

* Chemical may not be soluble enough to measure any predicted effect.

As can be clearly seen, both the acute and chronic toxicity predictions for all three taxa result in values that demonstrate no effects at saturation, i.e., no toxicity would be observed at the limit of water solubility. These data are based on Neutral Organic SAR in the ECOSAR model. Similar results are shown for each of the ECOSAR classes also modeled to represent key component parts of the molecule.