2-heptylcyclopentanone

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

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 full justification is presented in the attached files.
Executive summary: The acute Fish LC50 for the neutral organic Fleuramone is predicted to be 2.4 mg/L based on the ECOSAR SAR for neutral organics using an estimated log Kow of 4.0, molecular weight of 182.3 and the equation: Log 96h LC50 (mmol/L) = -0.8981 log Kow + 1.7108
Fleuramone is in the applicability domain of the ECOSAR prediction because: a) Fleuramone is a neutral organic substance presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this neutral organic); b) its log Kow is 4.0 (=< 5.0); c) its MW is 182.3 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 31 mg/L.
The measured and predicted log Kows, 3.8 and 4.0 do not influence the uncertainty of the prediction. The one substance with a similar log Kow in the ECOSAR training set also shows an uncertainty as can be expected from experimental information. The fragrance types of Neutral Organics all present similar measured LC50’s compared to the predicted ones (see QMR). This shows that there is no remaining uncertainty on the predicted value of Fleuramone.
This means 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 Fish toxicity on neutral organics (see attached report). The adequate and reliable documentation is presented in the attached files of the study record, further supporting the 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: O=C(C(CC1)CCCCCCC)C1

Test organisms (species):

not specified

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

2.4 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: QSAR predicted value; ECOSAR class: Neutral organics

Details on results:

The acute Fish LC50 for the neutral organic Fleuramone is predicted to be 2.4 mg/L based on the ECOSAR SAR for neutral organics .

Validity criteria fulfilled:

yes

Remarks:

Criteria are in accordance with Annex XI 1.3.

Conclusions:

The acute fish toxicity of Fleuramone is 2.4 mg/l using the ECOSAR v1.11 equation for Neutral organics and the predicted log Kow of 4.0.

Executive summary:

The executive summary is presented at the justification of information.

Description of key information

The LC50 for fish is derived using ECOSAR Neutral organics resulting in 2.4 mg/l and the predicted log Kow of 4.0.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

2.4 mg/L