Pentane-2,3-dione

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

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: Pseudokirchneriella subcapitata 78 hour EC50 (growth inhibition)
- Unambiguous algorithm: EC50 = 3.37 (±0.115) -0.0993 (±0.0800) * log Kow, log(1/mol/L)
- Defined domain of applicability: log Kow: from -1.74 to 1.98, EC50: from 22 to 73 mg/L
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on
5 values within range 22- 73 mg/L. Prediction confidence range (0.95%): ± 0.29 log(1/mol/L). R2 = 0.839; R2adj = 0.785; SSR = 0.00192; s = 0.0619; F = 15.6.
- Mechanistic interpretation: Prediction developed based on US EPA New Chemical Categories, with subcategorisation for chemical elements, acute aquatic toxicity MOA by OASIS aquatic toxicity, acute aquatic toxicity classification by Verhaar and classification by ECOSAR
5. APPLICABILITY DOMAIN
- Descriptor domain: Not categorised by US EPA New Chemical Categories
- Structural and mechanistic domains: Chemical elements, acute aquatic toxicity MOA by OASIS aquatic toxicity, acute aquatic toxicity classification by Verhaar and classification by ECOSAR
- 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: s 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:

not required

Details on sampling:

Not applicable

Test solutions

Details on test solutions:

Not applicable

Test organisms

Test organisms (species):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Details on test organisms:

Not applicable

Study design

Test type:

not specified

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 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

Reference substance (positive control):

not required

Results and discussion

Effect concentrations

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

35 mg/L

Conc. based on:

test mat.

Basis for effect:

other: growth inhibition

Details on results:

95% Confidence intervals 18 and 68.4 mg/l

Results with reference substance (positive control):

Not applicable

Reported statistics and error estimates:

Not applicable

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

A 72-hour EC50 (growth inhibition) of 35 mg/l (95% CI 18-68.4 mg/l) was predicted using the OECD QSAR Toolbox v4.3.1.

Executive summary:

A 72-hour EC50 (growth inhibition) of 35 mg/l (95% CI 18-68.4 mg/l) was predicted using the OECD QSAR Toolbox v4.3.1.

Details of the prediction:

- Defined endpoint: Pseudokirchneriella subcapitata 78 hour EC50 (growth inhibition)

- Unambiguous algorithm: EC50 = 3.37 (±0.115) -0.0993 (±0.0800) * log Kow, log(1/mol/L)

- Defined domain of applicability: log Kow: from -1.74 to 1.98, EC50: from 22 to 73 mg/L

- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on

5 values within range 22- 73 mg/L. Prediction confidence range (0.95%): ± 0.29 log(1/mol/L). R2 =

0.839; R2adj = 0.785; SSR = 0.00192; s = 0.0619; F = 15.6.

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

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.