Reaction mass of ethyl dodecanoate and ethyl hexadecanoate and ethyl tetradecanoate

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

toxicity to aquatic algae and cyanobacteria

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

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

Qualifier:

according to guideline

Guideline:

other: REACH Guidance R.6: QSARs and grouping of chemicals. Version May 2008.

Deviations:

not applicable

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=C(OCC)CCCCCCCCCCC (Ethyl dodecanoate/laurate being the representative)

Test organisms (species):

other: green algae

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

0.411 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: ECOSAR class: Esters

Validity criteria fulfilled:

yes

Remarks:

The ECOSAR-Esters equation is valid when using the OECD criteria. In addition, N=20 (+6) and R2 is 0.86

Conclusions:

Acute algae toxicity for Oenanthic ether is 0.411 mg/L based on ECOSAR-Ester calculation, using a measured log Kow of 4.6.

Executive summary:

The acute algae ErC50 for the ester Oenanthic ether is predicted to be 0.411 mg/L based on the ECOSAR SAR for esters using a measured log Kow of 4.6 and the equation: Log 96-h EC50 (mmol/L) = -0.6993 (log Kow) + 0.4715. The 96-h EC50 is considered equivalent to the 72-h ErC50 as defined in OECD TG 20. Though Oenanthic ether is a multi-constituent with alkyl chains varying between C8-C18, a single log Kow was derived in the HPLC, which is thought to be representing the main constituent of Oenanthic ether: Ethyl dodecenoate/laurate and has a C14 chain.

Oenanthic ether is in the applicability domain of the ECOSAR prediction because: a) Oenanthic ether is a chemical class presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 4.6 (=< 6.4); c) its MW is < 1000 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 1.6 mg/L.

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 below, further supports this prediction.

Reference 2

Endpoint:

toxicity to aquatic algae and cyanobacteria

Remarks:

ErC10

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

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

Qualifier:

according to guideline

Guideline:

other: REACH guidance R.6 QSARs and grouping of chemicals. Version May 2008.

Deviations:

not applicable

GLP compliance:

no

Specific details on test material used for the study:

SMILES: O=C(OCC)CCCCCCCCCCC (Ethyl dodecanoate/laurate being the representative constituent ofOenanthic ether)

Test organisms (species):

other: green algae

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

72 h

Dose descriptor:

EC10

Remarks:

Equivalent to the ChV as presented in the equation.

Effect conc.:

0.245 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: ECOSAR class: Esters

Validity criteria fulfilled:

yes

Remarks:

The ECOSAR-Esters equation is valid when using the OECD criteria. In addition, N=13 (+5) and R2 is 0.74

Conclusions:

Oenanthic ether has an EC10 0.245 mg/L based on the ECOSAR-Ester prediction using a measured log Kow of 4.6.

Executive summary:

The chronic algae ChV for the ester Oenanthic ether is predicted to be 0.245 mg/L based on the ECOSAR SAR for esters using a measured log Kow of 4.6 and the equation: Log 96-h ChV (mmol/L) = -0.5583 (log Kow) - 0.4017. The 96-h ChV is considered equivalent to the 72-h ErC10/NOEC as defined in OECD TG 201. Though Oenanthic ether is a multi-constituent with alkyl chains varying between C8-C18, a single log Kow was derived in the HPLC, which is thought to be representing the main constituent of Oenanthic ether: Ethyl dodecenoate/laurate and has a C12 alkyl chain.

Oenanthic ether is in the applicability domain of the ECOSAR prediction because: a) Oenanthic ether is a chemical class presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 4.6 (=< 8.0); c) its MW is < 1000 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 1.6 mg/L. Though Oenanthic ether is a multi-constituent with alkyl chains varying between C8-C18, a single log Kow was derived in the HPLC, which is thought to be representing the main constituent of Oenanthic ether: Ethyl dodecenoate/laurate and has a C14 chain.

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 below, further supports this prediction.

Description of key information

A 72-h ErC50 and ErC10 values are 0.411 and 0.245 mg/L, respectively, based on ECOSAR prediction using the determined log Kow of 4.6 Ethyl laurate (C12) because it is the main component and it has intermediate chain length.

Key value for chemical safety assessment

EC50 for freshwater algae:

0.411 mg/L

EC10 or NOEC for freshwater algae:

0.245 mg/L

Additional information

Acute algae toxicity

The acute algae ErC50 for the ester Oenanthic ether is predicted to be 0.411 mg/L based on the ECOSAR SAR for esters using a measured log Kow of 4.6 and the equation: Log 96-h EC50 (mmol/L) = -0.6993 (log Kow) + 0.4715. The 96-h EC50 is considered equivalent to the 72-h ErC50 as defined in OECD TG 20. Though Oenanthic ether is a multi-constituent with alkyl chains varying between C8-C18, a single log Kow was derived in the HPLC, which is thought to be representing the main constituent of Oenanthic ether: Ethyl dodecenoate/laurate and has a C12 alkyl chain.

Oenanthic ether is in the applicability domain of the ECOSAR prediction because: a) Oenanthic ether is a chemical class presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 4.6 (=< 6.4); c) its MW is < 1000 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 1.6 mg/L.

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 below, further supports this prediction.

Chronic algae toxicity

The chronic algae ChV for the ester Oenanthic ether is predicted to be 0.245 mg/L based on the ECOSAR SAR for esters using a measured log Kow of 4.6 and the equation: Log 96-h ChV (mmol/L) = -0.5583 (log Kow) - 0.4017. The 96-h ChV is considered equivalent to the 72-h ErC10/NOEC as defined in OECD TG 201. Though Oenanthic ether is a multi-constituent with alkyl chains varying between C8-C18, a single log Kow was derived in the HPLC, which is thought to be representing the main constituent of Oenanthic ether: Ethyl dodecenoate/laurate and has a C12 alkyl chain.

Oenanthic ether is in the applicability domain of the ECOSAR prediction because: a) Oenanthic ether is a chemical class presenting the toxicity solely by its bioavailability (i.e. without fragments that activate this chemical class); b) its log Kow is 4.6 (=< 8.0); c) its MW is < 1000 (< 1000); and; d) the toxicity predicted is below its measured water solubility of 1.6 mg/L. Though Oenanthic ether is a multi-constituent with alkyl chains varying between C8-C18, a single log Kow was derived in the HPLC, which is thought to be representing the main constituent of Oenanthic ether: Ethyl dodecenoate/laurate and has a C14 chain.

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 below, further supports this prediction.