(2R,3S)-butane-2,3-diol

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

30 Mai 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Algorithms for automated data gap filling have been developed for acute aquatic toxicity to fish (Pimephales promelas, Mortality, LC50, 96 h) by the OECD QSAR Toolbox, Laboratory of Mathematical Chemistry, Bourgas University, Bulgaria. Once started, the automated workflows (AWs) follow the implemented logic and finished with prediction without interaction by the user. Trend analysis is the appropriate data-gap filling method for quantitative endpoints – such as 96h-LC50 for fish – if a high number of analogues with experimental results are identified. The trend analysis method implemented in the OECD QSAR Toolbox uses available experimental data in the data matrix to fill a data gap.

Qualifier:

no guideline required

Principles of method if other than guideline:

In silico prediction executed by QSAR Toolbox v.4.2. Automated Workflow (AW) of Acute Fish Toxicity for (2R,3S)-butane-2,3-diol.

GLP compliance:

no

Analytical monitoring:

not required

Vehicle:

no

Test organisms (species):

Pimephales promelas

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

96 h

Reference substance (positive control):

not required

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

2 830 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: CI: 2,83E+03 to 1,47E+05; mean 2,04E+04 mg/L

Details on results:

Predicted endpoint: EC50, LC50; Mortality; Pimephales promelas; 96h; No guideline specified
Predicted value: 2,04E+04 (from 2,83E+03 to 1,47E+05)
Unit/scale: mg/L
Data gap filling method: Trend analysis, executed via Automated "Ecotoxicological Endpoint"

Sublethal observations / clinical signs:

Analogue(s) selection

(OECD principle 3 - Applicability domain)

Database(s) used:

- Aquatic ECETOC

- Aquatic OASIS

- ECHA CHEM

- ECOTOX

Category boundaries (applicability domain):

- Active descriptor(s) range: - log Kow: from -1.2 to 4.77: target chemical is in domain

- Response range: EC50 <OR> LC50: from 1.01 to 4.37E+04 mg/L

Profilers:

- Basesurface narcotics (Acute aquatic toxicity MOA by OASIS) (primary grouping): target chemical is in domain

- Substance type (subcategorization): target chemical is in domain

- Aquatic toxicity classification by ECOSAR (subcategorization): target chemical is in domain

- Organic functional groups (US EPA) (subcategorization): target chemical is in domain

- Organic functional groups (subcategorization): target chemical is in domain

Additional data pruning:

- Data inconsistency filter 61 value(s) from 42 chemical(s)

- Filter by water solubility 98 value(s) from 53 chemical(s)

Manually eliminated data points:

- none

Uncertainty of the prediction

(OECD principle 4 - Uncertainty of the prediction):

The prediction is based on 20 values within range 1,01 - 4,37E+04 mg/L

Prediction confidence range (0,95%): ± 0,857 log(1/mol/L)

Target profiles

(OECD principle 5 - Chemical and biological mechanisms)

log Kow (calculated): -0.36

For more details please refer to the prediction report.

Validity criteria fulfilled:

yes

Conclusions:

The estimated lethal concentration: 96h-LC (Pimephales promelas) = 2830 mg/L.

Executive summary:

In this study, fish toxicity of (2R,3S)-butane-2,3-diol was predicted using the OECD QSAR Toolbox 4.2 automated workflow (data gap filling method: Trend analysis, executed via Automated "Ecotoxicological Endpoint"). No adaptations such as data pruning were performed, and the automated prediction was accepted as valid by the programme.

The estimated lethal concentration (96h-LC50) was 2830 mg/L for Pimephales promelas. Therefore, (2R,3S)-butane-2,3-diol is not expected to pose an acute toxic hazard to fish. The prediction was considered reliable and adequate for the aquatic hazard assessment. 

Description of key information

Estimated lethal concentrations: 96h-LC (Pimephales promelas) = 2830 mg/L (OECD QSAR Toolbox v4.2, Automated Workflow, 2018).

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

2 830 mg/L

Additional information

In a reliable key study fish toxicity of (2R,3S)-butane-2,3-diol was predicted using the OECD QSAR Toolbox 4.2 automated workflow (data gap filling method: trend analysis, executed via Automated "Ecotoxicological Endpoint"). No adaptations such as data pruning were performed and the prediction accepted as valid by the programme. The estimated lethal concentration 96h-LC50 was 2830 mg/L for Pimephales promelas. The prediction was considered reliable and adequate for aquatic hazard assessment.