2-heptylcyclopentanone

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

ErC50

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 files attached to the present study record.
Executive summary:
The acute algae ErC50 for the neutral organic substance Fleuramone is predicted to be 2.6 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-EC50 (mmol/L) = -0.6922 log Kow + 0.9253
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 substance); b) its log Kow is 4.0 (=< 6.4); c) its MW is 182.3 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 31 mg/L.
The measured log Kow of Fleuramone is similar to the predicted one (3.8 versus 4.0, respectively). The measured acute algae information from Log Kow related substances in the ECOSAR training set and in the IFF fragrance types of Neutral Organics present similar EC50 values and therefore there is no remaining uncertainty. The fit in the applicability domain and the availability of a substance with a similar Log Kow in the training set results in limited uncertainty of the Fleuramone 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 algae toxicity on neutral organics (see attached report).The adequate and reliable documentation, is presented in the attached file in the study record.

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):

other: green algae

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

96 h

Dose descriptor:

EC50

Effect conc.:

2.6 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: QSAR predicted value

Remarks:

ECOSAR Class: Neutral organics

Validity criteria fulfilled:

yes

Remarks:

The criteria in Annex XI 1.3 are fulfilled. In addtion, n=>=4 and R2 is very close to 0.7 (N=41 and R2 is 0.68, respectively)

Conclusions:

The acute algae toxicity (ErC50) of Fleuramone is 2.6 mg/l using the equation in ECOSAR v1.11 for Neutral Organics.

Executive summary:

The executive summary can be found at the Justification of Information section of the present record.

Reference 2

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

EC10

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 of the present record.
Executive summary:
The chronic algae ChV for the neutral organic Fleuramone is predicted to be 1.034 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 ChV (mmol/L) = -0.6029 log Kow + 0.1648
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 (=< 8.0); 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) are sufficiently similar and will not influence the uncertainty of the prediction. The measured versus the predicted chronic algae values, of the substances in the training set of ECOSAR and the fragrance types of Neutral Organics (see QMR), show that the prediction for Fleuramone presents similar uncertainty as can be expected from experimental testing. This means that the prediction is reliable and a Klimisch 2 can be assigned for this prediction. In accordance with REACH Annex XI, the validity of the (Q)SAR is documented in a QMR for chronic algae toxicity on neutral organics. The adequate and reliable documentation, presented below, further supports this prediction.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance R.6: QSARs and grouping of chemicals. Version 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):

other: green algae

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

96 h

Dose descriptor:

EC10

Effect conc.:

1.034 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: ECOSAR class: Neutral organics

Validity criteria fulfilled:

yes

Remarks:

Criteria of Annex XI 1.3 are fulfilled.

Conclusions:

ECOSAR v1.11 predicted that the 96h-ChV (chronic value) of Fleuramone to green algae is 1.034 mg/L.

Description of key information

The acute algae for Fleuramone is predictive with ECOSAR Neutral organics and results in 2.6 mg/l using a predicted log Kow of 4.0.

The long-term algae for Fleuramone is predicted with ECOSAR Neutral organics and results in 1.034 using a predicted log Kow of 4.0.

Key value for chemical safety assessment

EC50 for freshwater algae:

2.6 mg/L

EC10 or NOEC for freshwater algae:

1.034 mg/L

Additional information

The executive summaries are presented in the study records at Justification of Information.