Erythritol

Short-term toxicity to fish

Administrative data

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

01/03/2018-02/03/2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE

2. MODEL (incl. version number) : iSafeRat® High-Accuracy-Quantitative Structure-Activity Relationship (HA-QSAR) based on a holistic approach for predicting physicochemical and ecotoxicological endpoints: Short-term toxicity to fish (lethality) ; version iSafeRat® holistic HA-QSAR v1.8

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : C([C@H]([C@H](CO)O)O)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Reference to QMRF: KTS/QMRF/HOL/08
QMRF Identifiers: Q19-46-51-448
QMRF Identifier (title): iSafeRat® HA-QSAR based on a holistic approach for predicting physicochemical and ecotoxicological endpoints.
- Defined endpoint: Short-term toxicity to fish (lethality) ; log LC50 (mol/L)
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
- Descriptor domain: The water solubility value given as the input to the Ecotox module of the iSafeRat® Holistic HA-QSAR does not fall within the descriptor domain of the model between a log water solubility (in log (mol/L)) of - 4.63 to 0.87. Therefore, the prediction is considered as an extrapolation.
- Structural fragment domains: All chemical groups within the molecular structure are taken into account by the model.
- Mechanistic domains: Currently, the ecotoxicity module of the iSafeRat® Holistic HA-QSAR can reliably predict the aquatic toxicity for chemicals with the following mechanisms of action of toxicity (MechoA):
• non-polar narcosis (MechoA 1.1)
• polar narcosis of alkyl-/alkoxy-phenols (MechoA 1.2)
• polar narcosis of aliphatic amines (MechoA 1.2)
• cationic narcosis of quaternary ammoniums (MechoA 1.3)
• mono-/poly-esters whose hydrolysis products are narcotics (MechoA 2.1)
• hard electrophile reactivity (MechoA 3.1)
• RedOx cycling of primary thiols (MechoA 4.4)
• Proton release of carboxylic acids (MechoA 5.2)

(2S,3R)-BUTANE-1,2,3,4-TETROL as a polyol is expected to exert a MechoA 1.1 and can be taken into account by the model. The MechoA of molecules is predicted directly from the structure.

- Other considerations (as appropriate): 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 fish for 67 substances with the same MechoA as the test item.

(2S,3R)-BUTANE-1,2,3,4-TETROL falls within the applicability domain of the model except for the descriptor domain. The predicted toxicity (96h-LC50) to fish is considered as an extrapolation. Providing the high solubility of the test item in the water, no toxicity is expected below the threshold of 1000 mg/L.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: REACH Guidans on QSARs R.6

Version / remarks:

QSAR following OECD 203 EU C.1

Principles of method if other than guideline:

Not specified

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Reference substance name:

Erythritol

EC Number:

205-737-3

EC Name:

Erythritol

Cas Number:

149-32-6

Molecular formula:

C4H10O4

IUPAC Name:

butane-1,2,3,4-tetrol

Specific details on test material used for the study:

C([C@H]([C@H](CO)O)O)O

Results and discussion

Effect concentrations

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

ca. 1 037 g/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Remarks on result:

other: QSAR predicted value

Reported statistics and error estimates:

95% confidence interval (α = 0.05):
939 – 1146 g/L

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The acute toxicity value anticipated during a 48-hour EC50 study on fish based on measured concentrations is : 1037 g test item/L