Pentane-2,3-dione

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

1. SOFTWARE
OECD QSAR Toolbox

2. MODEL
OECD QSAR Toolbox v4.3.1

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

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Daphnia magna 48 hour EC50 (immobilisation)
- Unambiguous algorithm: EC50 = 3.56 (±0.255) -0.104 (±0.132) * log Kow, log(1/mol/L)
- Defined domain of applicability: log Kow: from -1.74 to 2.42, EC50: from 15 to 75 mg/L
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 values within range 15 - 75 mg/L. Prediction confidence range (0.95%): ± 0.58 log(1/mol/L). R2 = 0.678; R2adj = 0.571; SSR = 0.0674; s = 0.116; F = 6.32.
- Mechanistic interpretation: Prediction developed based on US EPA New Chemical Categories, with subcategorisation for chemical elements, aquatic toxicity classification by ECOSAR and structural similarity

5. APPLICABILITY DOMAIN
- Descriptor domain: Not categorised by US EPA New Chemical Categories
- Structural and mechanistic domains: Chemical elements, aquatic toxicity classification by ECOSAR and structural similarity
- Similarity with analogues in the training set: See attached documentation

6. ADEQUACY OF THE RESULT
Prediction has been conducted according to OECD principles. Statistical analysis shows acceptable linear trend. Therefore, the prediction is considered robust under a weight-of-evidence assessment.

Data source

Reference

Reference Type:

other:

Title:

QSAR Toolbox

Author:

Organization for Economic Cooperation and Development

Year:

2018

Bibliographic source:

OECD QSAR Toolbox

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

- Software tool(s) used including version: OECD QSAR Toolbox v4.3.1
- Model(s) used: Trend analysis
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'

Test material

Test material information

Constituent 1

Reference substance name:

Pentane-2,3-dione

EC Number:

209-984-8

EC Name:

Pentane-2,3-dione

Cas Number:

600-14-6

Molecular formula:

C5H8O2

IUPAC Name:

pentane-2,3-dione

Test material form:

liquid

Specific details on test material used for the study:

Not applicable.

Sampling and analysis

Analytical monitoring:

no

Details on sampling:

Not applicable.

Test solutions

Details on test solutions:

Not applicable.

Test organisms

Test organisms (species):

Daphnia magna

Details on test organisms:

Not applicable.

Study design

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

48 h

Post exposure observation period:

Not applicable.

Test conditions

Hardness:

Not applicable.

Test temperature:

Not applicable.

pH:

Not applicable.

Dissolved oxygen:

Not applicable.

Salinity:

Not applicable.

Conductivity:

Not applicable.

Nominal and measured concentrations:

Not applicable.

Details on test conditions:

Not applicable.

Results and discussion

Effect concentrations

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

22.4 mg/L

Conc. based on:

test mat.

Basis for effect:

behaviour

Details on results:

95% confidence intervals 8.44 to 133 mg/l

Results with reference substance (positive control):

Not applicable.

Reported statistics and error estimates:

Not applicable.

Applicant's summary and conclusion

Conclusions:

A 48-hour EC50 (immobilisation) of 22.4 mg/l (95% CI 8.44-133 mg/l) was predicted using the OECD QSAR Toolbox v4.3.1.

Executive summary:

A 48-hour EC50 (immobilisation) of 22.4 mg/l (95% CI 8.44-133 mg/l) was predicted using the OECD QSAR Toolbox v4.3.1.

Details of the prediction:

- Defined endpoint: Daphnia magna 48 hour EC50 (immobilisation)

- Unambiguous algorithm: EC50 = 3.56 (±0.255) -0.104 (±0.132) * log Kow, log(1/mol/L)

- Defined domain of applicability: log Kow: from -1.74 to 2.42, EC50: from 15 to 75 mg/L

- Appropriate measures of goodness-of-fit and robustness and predictivity:

The prediction is based on 5 values within range 15 - 75 mg/L. Prediction confidence range (0.95%): ± 0.58 log(1/mol/L). R2 = 0.678; R2adj = 0.571; SSR = 0.0674; s = 0.116; F = 6.32.

- Mechanistic interpretation: Prediction developed based on US EPA New Chemical Categories, with subcategorisation for chemical elements, aquatic toxicity classification by ECOSAR and structural similarity

Prediction has been conducted according to OECD principles. Statistical analysis shows acceptable linear trend. Therefore, the prediction is considered robust under a weight-of-evidence assessment.