1-methyltrimethylene dimethacrylate

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

key study

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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction:

2. MODEL: QSAR Toolbox 4.2

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
O=C(OCCC(OC(=O)C(=C)C)C)C(=C)C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: LC50 fish
- Unambiguous algorithm: yes
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: narcosis

5. APPLICABILITY DOMAIN
- Structural and mechanistic domains: only methacryltes with an unspecific mechanism were used for the QSAR prediction
- Similarity with analogues in the training set: QSAR from category trend analysis of 13 methacrylate values

6. ADEQUACY OF THE RESULT
Toxicity of the target chemical (13.8 mg/L) is predicted from category members using trend analysis based on 12 values within the range 1.3 -144 mg/L from 12 category members. Category members are single chemicals and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.

Qualifier:

according to guideline

Guideline:

other:

Version / remarks:

REACH guidance on QSARs R.6 May/July 2008

Principles of method if other than guideline:

General model for narcosis (polar and non-polar)

Specific details on test material used for the study:

SMILES: O=C(OCCC(OC(=O)C(=C)C)C)C(=C)C

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

13.8 mg/L

Nominal / measured:

not specified

Remarks on result:

other: estimated

Executive summary:

Toxicity of the target chemical 1,3-Butanediol dimethacrylate (LC50: 13.8 mg/L) is predicted from category members of methacrylates using trend analysis based on 12 values within the range 1.3 - 144 mg/L from 12 category members. Category members are single chemicals (all methacrylates) 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 predicted result is in the same range like the measured value of 1,3-Butanediol dimethacrylate (LC50 fish (48 h): 32.5 mg/l).

Description of key information

For 1,3 -Butandiol methacrylate one acute freshwater toxicity study in fish with only 48 hours exposure is available. LC50 (48h) was 32.5 mg/L. As the documentation is insufficient and the exposure time lower than requested in the guideline study a QSAR with OECD toolbox with a category of 13 methacrylates was performed.

Toxicity of the target chemical 1,3-Butanediol dimethacrylate (LC50: 12.3 mg/L) is predicted from category members of methacrylates using trend analysis based on 13 values within the range 1.79 - 269 mg/L from 13 category members. Category members are single chemicals (all methacrylates) 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 predicted result LC50 (96h) freshwater fish of 12.3 mg/l is in the same range like the measured value of 1,3-Butanediol dimethacrylate (LC50 fish (48 h): 32.5 mg/l). The prediction is plausible an will be used as key value.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

12.3 mg/L