α-d-Glucopyranoside, β-d-fructofuranosyl, benzoate

Short-term toxicity to fish

Administrative data

Endpoint:

short-term toxicity to fish

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance is unlikely to cross biological membranes, hence indicating that aquatic toxicity is unlikely to occur

Data source

Reference

Reference Type:

other: Epi-Suite calculation

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Epi-Suite QSAR

Version / remarks:

4.1

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

α-d-Glucopyranoside, β-d-fructofuranosyl, benzoate

EC Number:

235-795-5

EC Name:

α-d-Glucopyranoside, β-d-fructofuranosyl, benzoate

Cas Number:

12738-64-6

Molecular formula:

C12-H22-O11.x-C7-H6-O2; x=5-8

IUPAC Name:

α-d-Glucopyranoside, β-d-fructofuranosyl, benzoate

Specific details on test material used for the study:

CAS: 12738-64-6

Results and discussion

Effect concentrations

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

> 100 mg/L

Nominal / measured:

nominal

Conc. based on:

not specified

Basis for effect:

mortality (fish)

Applicant's summary and conclusion

Conclusions:

The QSAR (ECOSAR) estimated aquatic toxicity lies far above the estimated and measured water solubility. Furthermore the substance has a high molecular weight and cannot cross biological membranes. It is therefore concluded that the substance will not be acutely toxic to fish at and below the water solubility.

Executive summary:

The water solubility of Sucrose benzoate was determined by flask method according to OECD test guideline 105.  The water solubility of Sucrose benzoate was determined after four days to be 3 mg/L at 20 °C. The water solubility is dependent on the numbers of benzoate groups attached to the molecule. A molecule with a low number of benzoate groups (1-2) will have a higher solubility compared to a molecule with a higher number (7-8) of benzoate groups attached.

The study which was conducted according to OECD guideline 105 is believed to have been conducted with sucrose benzoate with a variant number of benzoate groups attached.

The QSAR calculation for toxicity was conducted for a high number of groups attached (8)

QSAR was calculated based on smiles notation

SMILES : c0ccc(cc0)C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)c4ccccc4)OC(=O)c5ccccc5)OC(=O)c6ccccc6)COC(=O)c7ccccc7)OC(=O)c8ccccc8)OC(=O)c9ccccc9)OC(=O)c1ccccc1

The QSAR (ECOSAR) estimated aquatic toxicity lies far above the estimated and measured water solubility. Furthermore the substance has a high molecular weight and cannot cross biological membranes. It is therefore concluded that the substance will not be acutely toxic to fish at and below water solubility.