Erythritol

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

short-term toxicity to aquatic invertebrates

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:

SOFTWARE AND MODEL (incl. version number) :

Quantitative Structure-Activity Relationship (QSAR) model for the Mechanism of Action (MechoA) in question (MechoA 1.1, i.e. non-polar narcosis)

SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL :

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

SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL :

The regression based method used to achieve this has been fully validated following the OECD (2004) (1) recommendations (refer to the QMRF report with JRC/KREATiS QMRF identifier: Q19-46-51-448 for further details).
Defined endpoint: Immobility of daphnids : EC50 Acute toxicity (48h) on daphnids/ceriodaphnids

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 -4.70 to 0.87. Therefore, the prediction is considered as an extrapolation.

- Structural fragment domain: All chemical groups within the molecular structure are taken into account by the model.

- Mechanistic domain: 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.

2S,3R)-BUTANE-1,2,3,4-TETROL falls within the applicability domain of the model except for the descriptor domain. The predicted toxicity (48h-EC50) to daphnids 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:

other: In Silico study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

equivalent or similar to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Version / remarks:

QSARS following OECD 202, Method C.2

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:

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

Results and discussion

Effect concentrations

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

ca. 391 g/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: QSAR predicted value

Reported statistics and error estimates:

95% confidence interval (α = 0.05):
357– 428 g/L

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The acute toxicity value anticipated during a 48-hour EC50 study on daphnids based on measured concentrations is : 391 g test item/L