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Ecotoxicological information

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
Study period:
2016-2017
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:
The executive summary of the acute Daphnia study is presented below. The accompanying files are also attached here.

The acute Daphnia EC50 for the neutral organic substance Herbac is predicted to be 3.7 mg/L based on the ECOSAR SAR for neutral organics using a measured log Kow of 3.5, molecular weight of 154.25 and the equation: Log 48h LC50 (mmol/L) = -0.858 log Kow + 1.3848. The LC50 is considered equivalent to the EC50 defined in OECD TG 202.
Herbac is in the applicability domain of the ECOSAR prediction because: a) Herbac is a neutral organic presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its log Kow is 3.5 (=< 5); c) its MW is 154.25 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 639.7 mg/L.
There is limited uncertainty of the prediction. The measured and predicted log Kows of Herbac are similar (3.5 and 2.91, respectively) but because the difference is > 0.5, the measured log Kow is used to be conservative. The measured EC50 values of the substances in the ECOSAR training with similar log Kows are similar to what is predicted for Herbac.
The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of the Herbac prediction. This shows that the prediction is reliable and a Klimisch 2 can be assigned. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for acute Daphnia toxicity on neutral organics (see attached report). The adequate and reliable documentation, presented below, further supports this prediction.
Qualifier:
according to guideline
Guideline:
other: IR/CSR Guidance R.6 QSARs and grouping of chemicals, May 2008
Version / remarks:
In the QMR attached the model specifications are presented. In this QMR is referenced to the Methodology document for the ecological Structure-Activity Relationship model (ECOSAR) Class Programm MS Windows v1.1'. United States Environmental Protection Agency, Office of Pollution Prevention and Toxics, Washington DC (2011).
Deviations:
not applicable
GLP compliance:
no
Specific details on test material used for the study:
SMILES: CC1(C)CCCC(C1)C(C)=O
Test organisms (species):
Daphnia sp.
Water media type:
freshwater
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
3.7 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
Remarks on result:
other: QSAR predicted value
Remarks:
ECOSAR Class: Neutral organics

ECOSAR v1.11 predicted that the 48h-EC50 of Herbac to Daphnia is 3.7 mg/L.

Validity criteria fulfilled:
yes
Remarks:
The ECOSAR-Neutral Organics equation is valid when using the OECD criteria. In addition, N=98 and R2 is 0.77
Conclusions:
ECOSAR v1.11 predicted that the 48h-EC50 of Herbac to Daphnia is 3.7 mg/L.
Executive summary:

ECOSAR v1.11 predicted that the 48h-EC50 of Herbac to Daphnia is 3.7 mg/L. Please refer to the section "Justification for type of information".

Description of key information

ECOSAR v1.11 predicted that the 48h-EC50 of Herbac to Daphnia is 3.7 mg/L.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates
Effect concentration:
3.7 mg/L

Additional information