Methyl 2-[(2-methylundecylidene)amino]benzoate

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

July 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

no guideline required

Test guideline 2

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

Version / remarks:

consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 202, "Daphnia sp., Acute Immobilisation Test"

Deviations:

not applicable

Principles of method if other than guideline:

Methods. The purpose of the in silico study was to predict the Acute Aquatic Toxicity to Daphnids (48h EC50) of the
test item Methyl 2-[(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR
models.
A battery of Leadscope and SciQSAR models incorporated into Danish QSAR Database

GLP compliance:

no

Remarks:

Not relevant for QSAR calculations. Full reports ensuring transparency and allowing total reproducibility of the results are provided.

Test material

Test material information

Constituent 1

Reference substance name:

Methyl 2-[(2-methylundecylidene)amino]benzoate

EC Number:

267-104-8

EC Name:

Methyl 2-[(2-methylundecylidene)amino]benzoate

Cas Number:

67800-80-0

Molecular formula:

C20H31NO2

IUPAC Name:

methyl 2-[(2-methylundecylidene)amino]benzoate

Test material form:

liquid

Test organisms

Test organisms (species):

Daphnia magna

Results and discussion

Effect concentrations

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

ca. 0.21 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mobility

Any other information on results incl. tables

Results with Danish QSAR Database

 

 

Model	Prediction (mg/L)
Leadscope	0.2818509 mg/L (Inside applicability domain)
SciQSAR	0.1319734 mg/L (inside applicability domain)
Battery result	0.2069122 mg/L (inside applicability domain)

 

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

Based on the methodology discussed in section 2 of this report and combining the results derived from individual models discussed earlier in this section:

The final Acute Aquatic Toxicity to Daphnids (48h EC50) predicted for Piperonyl acetate assigned by the study investigator: 0.21 mg/L.

Corresponding classification under CLP:
- Aquatic acute 1
- Aquatic chronic 1 (not biodegradable, no relevant data on chronic effects)

Klimisch score assigned by the study investigator for the final prediction: K2 Remarks / Additional Comments (optional): No remarks or comments.

Executive summary:

Introduction.Multiple Quantitative Structure Activity Relationship (QSAR) models were used to predict the Acute Aquatic Toxicity to Daphnids (48h EC50) of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. These QSAR models have been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 202, "Daphnia sp., Acute Immobilisation Test".

 

 

 

Methods.The purpose of the insilico study was to predict the Acute Aquatic Toxicity to Daphnids (48hEC50) of the test item Methyl2 -[(2 -methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models.

 

A battery of Leadscope and SciQSAR models incorporated into Danish QSAR Database

 

 

 

 

Results.

 

Based on multiple QSAR models applied, the final Acute Aquatic Toxicity to Daphnids (48h EC50) for Methyl 2-[(2- methylundecylidene)amino]benzoate was predicted as0.21 mg/L.

 

The final Acute Aquatic Toxicity to Daphnids (48h EC50) was predicted by applying a consensus method on the reliable results derived for individual models. The final QSAR result can be associated with a Klimisch score:K2

 

KREATiS explanation for Klimisch 2: Final QSAR result is reliable and can reliably replace an experimental result with OECD Guideline for Testing of Chemicals No. 202, "Daphnia sp., Acute Immobilisation Test". The query substance falls within the applicablity domain of all the models used in predicting the final consensus result. However, one or more models included within this report cannot generate all the documentation such as QMRF and QPRF required under REACH.