2,4(1H,3H)-Pyrimidinedione, 1-(3,5-di-O-acetyl-2-deoxy-.beta.-L-erythro-pentofuranosyl)-5-methyl-

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Jan 2020

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 limited documentation / justification

Justification for type of information:

The prediction was considered satisfactory because of its chemical and structural similarity as well as the similar mechanisms of toxicity between the target chemical and the analogs.

Qualifier:

no guideline followed

Principles of method if other than guideline:

The chemical was entered in the QSAR Toolbox by SMILES. The identified structure of the chemical was
retained and subsequently added to the data matrix. After selecting the endpoint of interest (acute
toxicity), in the data module, the relevant databases were searched for experimental data. No
experimental data was available. The profiling module was used to identify the main characteristics of
the chemical. In category definition, the chemical profiler (US EPA New chemical categories) was used to
categorize the chemical. In the data filling, the fish Pimephales promelas was selected because it is
commonly used in fish toxicity studies and there was sufficient analog data available to be used to fill
data gaps. The data gap filling was initiated by trend analysis, as it is the appropriate data gap-filling
method for quantitative endpoints such as LC50 from 96-hour acute toxicity study in fish. The results
were subsequently refined by endpoint specific profiler – Aquatic toxicity classification by ECOSAR,
Chemical elements, organic functional groups (US EPA), Acute aquatic toxicity MOA by OASIS. The
prediction was considered satisfactory because of the chemical and structural similarity with similar
mechanisms of toxicity between the target chemical and the analogs.

GLP compliance:

not specified

Analytical monitoring:

not required

Test type:

other: QSAR

Key result

Dose descriptor:

LC50

Effect conc.:

>= 0.65 - <= 111 mg/L

Remarks on result:

not measured/tested

Sublethal observations / clinical signs:

Database(s) used:

- Aquatic OASIS

- ECHA CHEM

- ECOTOX

Category boundaries (applicability domain):

- Active descriptor(s) range:

- log Kow: from -0.69 to 4.16 target chemical is in domain

- Response range:

- LC50: from 3.02 to 5.55 log(1/mol/L) (from 0.65 to 111 mg/L)

Profilers:

- Esters (Acute toxicity) (US-EPA New Chemical Categories) (primary grouping)

target chemical is in domain

- Aquatic toxicity classification by ECOSAR (subcategorization)

target chemical is in domain

- Chemical elements (subcategorization)

target chemical is in domain

- Organic functional groups (US EPA) (subcategorization)

target chemical is in domain

- Acute aquatic toxicity MOA by OASIS (subcategorization)

target chemical is in domain

Additional data pruning:

Data inconsistency filter 10 value(s) from 8 chemical(s)

Cannot calculate X descriptor(s) 7 value(s) from 7 chemical(s)

Validity criteria fulfilled:

not applicable

Conclusions:

Response range:
LC50: from 3.02 to 5.55 log(1/mol/L) (from 0.65 to 111 mg/L)

Description of key information

The site will be operating by the end of 2020 and it will be closed in 2021. The last campaign of DAT production is planned in 2019.