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Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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Reference
Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
09.12.2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
1. SOFTWARE
OECD Toolbox 3.4.0.17

2. MODEL (incl. version number)
Database version: 3.8.8/3.1.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS: 142-09-6
SMILES: CCCCCCOC(=O)C(C)=C
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: QSAR-prediction with QSAR Toolbox 3.4.0.17 Database version: 3.8.8/3.1.2
Specific details on test material used for the study:
SMILES: CCCCCCOC(=O)C(C)=C
Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
Details on test organisms:
Test organisms used in tests for QSAR Model:
Pseudokirchneriella subcapitata (previous names: Selenastrum capricornutum)
Desmodesmus subspicatus (previous names: Scenedesmus subspicatus)
Test type:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
3.94 mg/L
Remarks on result:
other:
Remarks:
QSAR predicted value

QSAR TOOLBOX 3.4.0.17 (database version: 3.8.8/3.1.2) predicted that n-hexyl methacrylate has a value EC50: 3.94 mg/L (Algae: Pseudokirchneriella subcapitata; Desmodesmus subspicatus).

Toxicity of the target chemical is predicted from category members using trend analysis based on 17 values within the range 0.0169 - 836 mg/L from 17 category members. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.

The target chemical FALLS within applicability domain of the prediction.

The data used for calculating the current prediction is taken from 23 experimental values selected from the following database(s):

1. ECHA CHEM

Validity criteria fulfilled:
yes
Conclusions:
EC50 (72h) algae for n-Hexyl methacrylate predicted by QSAR TOOLBOX 3.4.0.17 database version: 3.8.8/3.1.2 from category trend analysis of 17 methacrylates is 3.94 mg/L.
Executive summary:

QSAR Toolbox prediction based on trend analysis

Prediction of EC50 Algae (72h) for n-hexyl methacrylate

Summary

Toxicity of the target chemical (3.94 mg/L) is predicted from category members using trend analysis based

on 17 values within the range 0.0169 - 836 mg/L from 17 category members. Category members are single

chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having

experimental data are listed in the category.

The target chemical FALLS within applicability domain of the prediction.

The data used for calculating the current prediction is taken from 23 experimental values selected from

the following database(s):

1. ECHA CHEM

Below is a summary table for endpoint & descriptor values for the target chemical and the first 10

category members.

Experimental values from data matrix are presented in bold font. Recalculated endpoint values (if

required by selected data usage option in Gap Filling) are presented in italic font. Recalculated endpoint

values based on experimental data only are presented in bold and italic font.

Endpoint(s)

Descriptor(s)

Ecotoxicological Information; Aquatic Toxicity

log Kow

mg/L

-

Target chemical

3.73

Cat. member No. 1

12.5

3.54

Cat. member No. 2

9.79

3.19

Cat. member No. 3

2.28

2.98

Cat. member No. 4

7.68

4.64

Cat. member No. 5

63.7

2.75

Cat. member No. 6

2.46

4.76

Cat. member No. 7

26.5

2.67

Cat. member No. 8

51.0

2.64

Cat. member No. 9

18.1

2.21

Cat. member No. 10

95.0

2.20

NOTE: Any of data in this dataset are disseminated by the European Union on a right-to-know basis and this is not a publication in the same sense as a book or an article in a journal. The right of ownership in any part of this information is reserved by the data owner(s). The use of this information for any other, e.g. commercial purpose is strictly reserved to the data owners and those persons or legal entities having paid the respective access fee for the intended purpose.

Description of key information

EC50 (72h) algae for n-hexyl methacrylate predicted by QSAR TOOLBOX 3.4.0.17 database version: 3.8.8/3.1.2 from category trend analysis of 17 methacrylates is 3.94 mg/L (Evonik Oil Additives GmbH, 2016).

Key value for chemical safety assessment

EC50 for freshwater algae:
3.94 mg/L

Additional information

There is no reliable key study available for n-hexyl methacrylate but a valid prediction by QSAR TOOLBOX 3.4.0.17 database version: 3.8.8/3.1.2.

EC50 (72h) algae for n-hexyl methacrylate predicted by QSAR TOOLBOX 3.4.0.17 database version: 3.8.8/3.1.2 from category trend analysis of 17 methacrylates is 3.94 mg/L (Evonik Oil Additives GmbH, 2016).