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Short-term toxicity to aquatic invertebrates

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Reference
Endpoint:
short-term toxicity to aquatic invertebrates
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:
1. SOFTWARE
EPI-SUITE EPA USA & ECOSAR

2. MODEL (incl. version number)
EPI-Suite v4.11 & ECOSAR v1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Clc1ccc(c(Cl)c1C)C(=O)C(=C\NC2CC2)/C(=O)OCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF in "Attached justification"
5. APPLICABILITY DOMAIN
See QPRF in "Attached justification"

6. ADEQUACY OF THE RESULT
See QPRF in "Attached justification"
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
The ECOSAR User Manual, ECOSAR. A Computer Program for Estimating the Ecotoxicity of Industrial Chemicals (EPA-748-R-93-002)
Estimating Toxicity of Industrial Chemicals to Aquatic Organisms Using Structure Activity Relationships (EPA-748-R-93-001).
ECOSAR v1.11 Methodology Document.
ECOSAR v1.11 Operation Manual.
Specific details on test material used for the study:
Clc1ccc(c(Cl)c1C)C(=O)C(=C\NC2CC2)/C(=O)OCC
Test organisms (species):
Daphnia sp.
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.766 mg/L
Nominal / measured:
estimated
Remarks on result:
other: QSAR predicted value for Aliphatic Amines
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
8.479 mg/L
Nominal / measured:
estimated
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
7.402 mg/L
Nominal / measured:
estimated
Remarks on result:
other: QSAR predicted value for Vinyl/Allyl Ketones
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
5.949 mg/L
Nominal / measured:
estimated
Remarks on result:
other: QSAR predicted value for Neutral Organic SAR






































ECOSAR ClassOrganismDurationEnd PtPredicted mg/L (ppm)
Aliphatic AminesDaphnid48-hrLC500.766
EstersDaphnid48-hrLC508.479
Vinyl/Allyl KetonesDaphnid48-hrLC507.402
Neutral Organis Sar (Baseline Toxicity)Daphnid48-hrLC505.949
Validity criteria fulfilled:
not applicable
Conclusions:
The test item has an estimated LC50 of 0.766mg/L based on its aliphatic amines for Daphnids.
Executive summary:

The short term toxicity to aquatic invertebrates of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an LC50 of 0.766mg/L for Aliphatic Amines Class, 8.479mg/L for Esters Class, 7.402mg/L for Vinyl/Allyl Ketones Class and 5.949mg/L for Neutral Organic SAR Class for Daphnids. 

Description of key information

Short-term toxicity to aquatic invertebrates: Key Study: QSAR according to REACH Guidance on QSARs R.6, non GLP. The test item has an estimated LC50 of 0.766mg/L based on its aliphatic amines for Daphnids.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Dose descriptor:
LC50
Remarks:
Estimated
Effect concentration:
0.766 mg/L

Additional information

The short term toxicity to aquatic invertebrates of the test item was estimated using ECOSAR v1.11 in EpiSuite v4.11 which predicted an LC50 of 0.766mg/L for Aliphatic Amines Class, 8.479mg/L for Esters Class, 7.402mg/L for Vinyl/Allyl Ketones Class and 5.949mg/L for Neutral Organic SAR Class for Daphnids. 

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