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

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

July 2018

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 201 (Freshwater Alga and Cyanobacteria, Growth Inhibition Test)

Deviations:

not applicable

Principles of method if other than guideline:

The purpose of the in silico study was to predict the Acute Aquatic Toxicity to Algae (72h ErC50) of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models.
Battery of SciQSAR and Leadscope models incorporated into Danish QSAR Database

GLP compliance:

not specified

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

Results and discussion

Effect concentrations

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

ca. 0.74 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

growth rate

Any other information on results incl. tables

Results with Danish QSAR Database

 

 

Model	Prediction (mg/L)
Leadscope	1.260507 mg/L   (inside applicability domain)
SciQSAR	0.2232525 mg/L   (inside applicability domain)
Battery result	0.7418799 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 Algae (72h ErC50) predicted for Methyl 2-[(2-
methylundecylidene)amino]benzoate assigned by the study investigator: 0.74 mg/L
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 Algae (72h ErC50) 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. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition Test"

Methods.

The purpose of the in silico study was to predict the Acute Aquatic Toxicity to Algae (72h ErC50) of the test item Methyl 2-[(2-methylundecylidene)amino]benzoate. This prediction was performed using the following QSAR models.

Battery of SciQSAR and Leadscope models incorporated into Danish QSAR Database

Results.

Based on multiple QSAR models applied, the final Acute Aquatic Toxicity to Algae (72h ErC50) for Methyl 2-[(2- methylundecylidene)amino]benzoate was predicted as 0.74 mg/L.

The final Acute Aquatic Toxicity to Algae (72h ErC50) 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. 201, "Freshwater Alga and Cyanobacteria, Growth Inhibition 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.