cis-hex-3-en-1-yl methyl carbonate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

EC10/NOEC

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 is presented in this section. The full justification can be found in the attached files in the study record.
Executive summary:
The long-term algae toxicity value for the ester Liffarome is predicted to be 1.3 mg/L based on the ECOSAR SAR for esters using a measured log Kow of 3.0, molecular weight of 158.2 and the equation: Log 96h EC10/NOEC (mmol/L) = -0.5583 (log Kow) - 0.4017. The EC10/NOEC endpoint is considered equivalent to the ChV predicted by ECOSAR as both use the data from OECD TG 201.
Liffarome is in the applicability domain of the ECOSAR prediction because: a) Liffarome is an ester presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this ester); b) its log Kow is 3.0 (=< 8.0); c) its MW is 158.2 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 134.7 mg/L.
The measured and predicted log Kows of Liffarome are similar (3.0 and 2.47, respectively). In view of the difference exceeding the =0.5 value the measured log Kow will be used. The closest analogue in the training set is Octyl lactate with a log Kow of 2.8 and a molecular weight of 202. The predicted long-term algae value is 2.3 mg/L while the measured value is 3.2 mg/L, presenting the limited uncertainty of the prediction for Octyl lactate and thus also for Liffarome.
The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of the Liffarome 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 chronic algae toxicity on esters (see attached report). The adequate and reliable documentation, presented in the study record, further supports this prediction.

Qualifier:

according to guideline

Guideline:

other: IR/CSR Guidance R.6 QSARs and grouping of chemicals, May 2008

Deviations:

not applicable

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=C(OC)OCCC=CCC

Test organisms (species):

other: green algae

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

96 h

Dose descriptor:

other: ChV (chronic value)

Remarks:

equivalent to NOEC

Effect conc.:

1.3 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: ECOSAR Class: Esters

Details on results:

ECOSAR prediction for chronic algae toxicity results in 1.3 mg/L for Liffarome PGF.

Validity criteria fulfilled:

yes

Remarks:

The ECOSAR-Ester equation is valid when using the OECD criteria. In addition, N=13 and R2 is 0.74

Conclusions:

ECOSAR prediction for chronic algae toxicity results in 1.3 mg/L for Liffarome PFG.

Executive summary:

The executive summary is presented at the Justification of information section.

Reference 2

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

ErC50 at 72h

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

January 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 prediction is in the present section. The full justification can be found in the attached file of the study record.
Executive summary:
The acute algae ErC50 for the ester Liffarome is predicted to be 3.7 mg/L based on the ECOSAR SAR for esters using a measured log Kow of 3.0, molecular weight of 158.2 and the equation: Log 96-h EC50 (mmol/L) = -0.6993 (log Kow) + 0.4715. The 96h-EC50 is considered equivalent to the 72h ErC50 as defined in OECD TG 201.
Liffarome is in the applicability domain of the ECOSAR prediction because: a) Liffarome is an ester presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this ester); b) its log Kow is 3.0 (=< 6.4); c) its MW is 158.2 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 134.7 mg/L.
The measured and predicted log Kows of Liffarome are very similar (3.0 and 2.47, respectively but just exceed the threshold of =< 0.5 difference, therefore the measured log Kow is used). The closest analogue in the training set is Octyl lactate, with a log Kow of 2.8 and a molecular weight of 202. The predicted EC50 value of this ECOSAR analogue is 7.0 mg/L and the measured value is 7.6 mg/L, presenting the limited uncertainty of the prediction for Octyl lactate and therefore for Liffarome.
The fit in the applicability domain and the availability of an analogue in the training set results in limited uncertainty of the Liffarome 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 esters (see attached report). The adequate and reliable documentation, presented in the study record, further supports this prediction.

Qualifier:

according to guideline

Guideline:

other: IR/CSR Guidance R.6 QSARs and grouping of chemicals, May 2008

Deviations:

not applicable

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=C(OC)OCCC=CCC

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.:

3.7 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: QSAR predicted value; ECOSAR class: Esters

Validity criteria fulfilled:

yes

Remarks:

The ECOSAR-Ester equation is valid when using the OECD criteria. In addition, N=20 and R2 is 0.86

Conclusions:

ECOSAR v1.11 predicted that the EC50 of Liffarome PFG to green algae is 3.7 mg/L.

Executive summary:

See section 'Justification of Information'

Description of key information

Acute algae EC50 = 3.7 mg/L, according to ECOSAR ester (Q)SAR model

Long-term algae EC10/NOEC = 1.3 mg/L, according to ECOSAR ester (Q)SAR model

Key value for chemical safety assessment

EC50 for freshwater algae:

3.7 mg/L

EC10 or NOEC for freshwater algae:

1.3 mg/L

Additional information

The Executive summary can be found at: Justification of information.