Allyl heptanoate

Long-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

long-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2023

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:

Please refer to attached QMRF and QPRF Documents.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSAR R.6

Principles of method if other than guideline:

Calculation of Long-Term toxicity in aquatic invertebrates. Software used: ECOSAR 2.2 for chemical class "Esters"

GLP compliance:

no

Specific details on test material used for the study:

SMILES: CCCCCCC(=O)OCC=C

Analytical monitoring:

not required

Test organisms (species):

Daphnia sp.

Water media type:

freshwater

Remarks on exposure duration:

chronic exposure (duration not specified)

Key result

Dose descriptor:

other: ChV

Effect conc.:

0.528 mg/L

Remarks on result:

other: ChV (chronic value, QSAR); The substance is within the applicability domain of the model. ECOSAR class "Esters".

Class Results:	Esters
Organism	Duration	Endpoint	Concentration (mg/L)	Max log Kow	Flags
Fish	96 h	LC50	1.33	5
Daphnid	48 h	LC50	2.70	5
Green Algae	96 h	EC50	0.928	6.4
Fish		ChV	0.109	8
Daphnid		ChV	0.528	8
Green Algae		ChV	0.341	8
Fish (SW)	96 h	LC50	1.92	5
Mysid	96 h	LC50	1.09	5
Fish (SW)		ChV	0.461	8
Mysid (SW)		ChV	0.680	8
Fish	14 d	LC50	12.6	6
Earthworm	14 d	LC50	514	6	Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported

Validity criteria fulfilled:

yes

Conclusions:

Using ECOSAR v2.2 the long-term toxicity ChV value for aquatic invertebrates was calculated to be 0.528 mg/L. The substance is within the applicability domain of the model. Thus, the result is considered to be reliable.

Executive summary:

The long-term toxicity in aquatic invertebrates was calculated using ECOSAR v2.2 from US Environmental Protection Agency. The ChV (chronic value) was estimated to be 0.528 mg/L.

 

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descriped using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Description of key information

The endpoint "Long-term toxicity to aquatic invertebrates" was covered with valid QSAR estimation of the chronic value for Daphnids using ECOSAR v2.2 (US EPA, 2022). The ChV (chronic value) for long-term toxicity in aquatic invertebrates was estimated to be 0.528 mg/L.

Additional information

The long-term toxicity in aquatic invertebrates was calculated using ECOSAR v2.2 from US Environmental Protection Agency. The ChV (chronic value) was estimated to be 0.528 mg/L.

 

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descriped using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.