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Diss Factsheets

Ecotoxicological information

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:
2018
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

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6 (QSPR model adapted specifically from OECD 202 guideline test)
Principles of method if other than guideline:
The in silico study aims to predict the Acute Aquatic Toxicity to Daphnids (48h EC50) of the test item using a battery of Leadscope and SciQSAR models incorporated into Danish QSAR Database

Test material

Constituent 1
Chemical structure
Reference substance name:
5-diethoxymethyl-1,3-benzodioxole
EC Number:
254-956-0
EC Name:
5-diethoxymethyl-1,3-benzodioxole
Cas Number:
40527-42-2
Molecular formula:
C12H16O4
IUPAC Name:
5-(diethoxymethyl)-2H-1,3-benzodioxole
impurity 1
Chemical structure
Reference substance name:
Piperonal
EC Number:
204-409-7
EC Name:
Piperonal
Cas Number:
120-57-0
Molecular formula:
C8H6O3
IUPAC Name:
1,3-benzodioxole-5-carbaldehyde
Specific details on test material used for the study:
SMILES: O(c(c(O1)cc(c2)C(OCC)OCC)c2)C1

Test organisms

Test organisms (species):
Daphnia sp.

Results and discussion

Effect concentrations
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
ca. 1.57 mg/L
Conc. based on:
test mat.
Basis for effect:
mobility
Remarks on result:
other:
Remarks:
QSAR predicted value

Any other information on results incl. tables

* Results with Danish QSAR Database

Model

Prediction (mg/L)

Leadscope

1.817987 mg/L

(Inside applicability domain)

SciQSAR

1.323311 mg/L

(inside applicability domain)

Battery result

1.570649 mg/L

(inside applicability domain)

Applicant's summary and conclusion

Conclusions:
Based on multiple QSAR models applied, the final Acute Aquatic Toxicity to Daphnids (48h EC50) forthe test item was predicted as 1.57 mg/L.