Registration Dossier

Ecotoxicological information

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:
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

Reference
Name:
Unnamed
Type:
Constituent
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