5-propyloxan-2-one

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018-12-13

Reliability:

1 (reliable without restriction)

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:

1. SOFTWARE
iSafeRat® toolbox – in Silico Algorithms For Environmental Risk And Toxicity version 2.2

2. MODEL (incl. version number)
iSafeRat® holistic HA-QSAR v1.8

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1C(CCC)COC(=O)C1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF

5. APPLICABILITY DOMAIN
See attached QPRF

6. ADEQUACY OF THE RESULT
See attached QPRF

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)

Deviations:

not applicable

Remarks:

QSAR model

Principles of method if other than guideline:

The immobility of the daphnids was determined using a validated QSAR model for the Mode of Action in question (ester). The QSAR model is based on validated data for a training set of 41 chemicals derived from 48-hour test on daphnids, for which the concentrations of the test item had been determined by chemical analyses over the test period.

GLP compliance:

no

Specific details on test material used for the study:

- log Kow: 1.3
- Water solubility: 26128 mg/L

Analytical monitoring:

no

Details on sampling:

not applicable

Vehicle:

no

Details on test solutions:

not applicable

Test organisms (species):

Daphnia magna

Details on test organisms:

not applicable

Test type:

other: QSAR model

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Remarks on exposure duration:

not applicable

Post exposure observation period:

not applicable

Hardness:

The QSAR model is based on data from studies performed at acceptable hardness to ensure control survival.

Test temperature:

The QSAR model is based on data from studies performed at between 19 - 23 °C.

pH:

The QSAR model is based on data from studies performed at pH between 6.0 - 9.0.

Dissolved oxygen:

The QSAR model is based on data from studies performed at acceptable oxygen concentrations (generally >60%).

Salinity:

The QSAR model is based on data from studies performed on freshwater species.

Conductivity:

No data

Nominal and measured concentrations:

The QSAR is based on data studies performed using measured concentrations or with acceptable stability.

Details on test conditions:

not applicable

Reference substance (positive control):

no

Remarks:

QSAR model

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

175 mg/L

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: 95CI [149 - 205] mg/L

Details on results:

- Descriptor domain: The water solubility value given as the input to the Ecotox module of the iSafeRat® Holistic HAQSAR falls within the descriptor domain of the model between a log water solubility (in log (mol/L)) of -4.79 to 0.93.
- Structural fragment domain: All chemical group within the molecular structure is taken into account by the model.
- Mecanistic domain, if relevant: Currently, the ecotoxicity module of the iSafeRat® Holistic HA-QSAR can reliably predict the acute aquatic toxicity for mono- and poly-esters based on the chemical structure. The test item as a lactone (cyclic ester) is expected to fall on the mono-ester regression line.
- Considerations on structural analogues: iSafeRat® Holistic HA-QSAR is mainly based on the thermodynamic relationship between water solubility and the aquatic toxicity. This model was constructed using high quality data for water solubility and acute toxicity to daphnids for 41mono-esters compounds.

Results with reference substance (positive control):

not applicable

Reported statistics and error estimates:

95% confidence interval (α = 0.05): 149 – 205 mg/L
QSAR statistical parameters are given in the QMRF and QPRF.

no data

Validity criteria fulfilled:

yes

Conclusions:

The test item falls within the applicability domain of the model and was therefore reliably predicted for its acute toxicity (48h-EC50) to daphnid. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.

Executive summary:

The acute toxicity to daphnids was determined using a validated QSAR for the Mode of Action in question (esters). The QSAR is based on validated data for a training set of 41 mono-esters derived from 48-hour test on daphnids, for which the concentrations of the test item had been determined by chemical analyses over the test period.

The acute toxicity to daphnids of the test item has been investigated using a QSAR model that predicts daphnids immobility in an OECD 202 study.

The test item falls within the applicability domain of the model.

The 48h-EC50 based mobility was predicted as 175 mg/L.

This toxicity study is acceptable and can be used for that endpoint.

Results synopsis

Test type: QSAR model

EC50: 175 mg/L

95% Confidence Interval: 149 - 205 mg/L

Description of key information

The acute toxicity to daphnids of the test item has been determined using a validated QSAR model for the Mode of Action in question (esters).

The 48h-EC50 based mobility was predicted as 175 mg test item/L. 95% Confidence Interval: 149 - 205 mg test item/L.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

175 mg/L

Additional information

The QSAR used is based on validated data for a training set of 41 esters derived from 48h-hour test on daphnids, for which the concentrations of the test item had been determined by chemical analyses over the test period. The model provides 48h-EC50 predictions for daphnids from High Accuracy QSAR models which are based on ecotoxicologically validated studies and statistically validated regressions for a series of Modes of Action described within the QMRF. As such the results from these studies are considered accurate enough to replace an experimental study when the test substance falls within the appropriate applicability domain.

The test item falls within the applicability domain of the model and can therefore be considered a reliably prediction for acute toxicity (48h-EC50) to daphnids. Therefore, this endpoint value can be considered valid for use in risk assessment and classification and labelling.