Reaction mass of 6-O-alfa-D-glucopyranosyl-D-fructofuranose and 1-O-alfa-D-glucopyranosyl-D-fructofuranoseand D-fructofuranose

Long-term toxicity to aquatic invertebrates

Administrative data

Endpoint:

long-term toxicity to aquatic invertebrates

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Well documented estimation software (ECOSAR) with CAS number and structure resident in model database

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: ECOSAR v1.00

Title:

Unnamed

Year:

2010

Materials and methods

Principles of method if other than guideline:

This endpoint was fulfilled with the use of the ECOSAR estimation software.

GLP compliance:

no

Test material

Reference

Name:

Unnamed

Type:

Constituent

Type:

Constituent

Details on test material:

Isomaltulose is a disaccharide that is the primary constituent of isomaltulose greens along with its structural isomer trehalulose and other sugars.
SMILES : O(C(C(O)C(O)C1O)CO)C1OCC(OC(O)(C2O)CO)C2O
Log Kow: -3.58 (KowWin estimate) was used for the neutral organics model

Results and discussion

Effect concentrations

Duration:

21 d

Dose descriptor:

other: ChV

Effect conc.:

252 000 mg/L

Details on results:

Validity of Model:
1. Defined endpoint: Chronic toxicity to Daphnia (growth and fedundity)
2. Unambiguous algorithm: Linear regression QSAR, neutral organics
3. Applicability domain: Applicable to chemicals with log Kow values less than 5.0 for fish and Daphnia, 6.4 for green algae; molecular weight maximum 1000
4. Statistical characteristics: N = 327 + 61; coefficient of determination (R2) = 0.8753
5. Mechanistic determination related to the partitioning of substance from water into lipids
Adequacy of prediction: The substance falls within the applicable domain and the predicted value can be considered reliable. See the table for predicted results for all species. Note that the predictions for trehalulose are identical as it is a structural isomer of isomaltulose.

Any other information on results incl. tables

ECOSAR v1.00 Class(es) Found

------------------------------

Neutral Organics

Predicted

ECOSAR Class                 Organism           Duration End Pt  mg/L (ppm)

=========================== ================== ======== ======  ==========

Neutral Organics          : Fish               96-hr    LC50    2.12e+007 *

Neutral Organics          : Fish                14-day   LC50   1.96e+007 *

Neutral Organics          : Daphnid            48-hr    LC50   5.25e+006 *

Neutral Organics          : Green Algae        96-hr    EC50   2.21e+005

Neutral Organics          : Fish               30-day   ChV    1.52e+006 *

Neutral Organics          : Daphnid                      ChV    2.52e+005

Neutral Organics          : Green Algae                  ChV    33385.879

Neutral Organics          : Fish (SW)          96-hr    LC50   4.51e+007 *

Neutral Organics          : Mysid Shrimp        96-hr    LC50   1.13e+009 *

Neutral Organics          : Fish (SW)                  ChV    1.25e+005

Neutral Organics          : Mysid Shrimp (SW)            ChV    5.09e+008 *

Neutral Organics          : Earthworm          14-day   LC50    2252.878

 

Note: * = asterisk designates: Chemical may not be soluble enough to measure this predicted effect.

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

Isomaltulose was predicted to have a Daphnia ChV of 2.52E+5 mg/L. The structural isomer trehalulose predicts identical results. These are the two main constituents of isomaltulose greens (the rest being primarily other sugars) and therefore isomaltulose greens will not be toxic to aquatic organisms.

Executive summary:

Isomaltulose was predicted using the ECOSAR estimation software to have a Daphnia ChV of 2.52+5 mg/L. The structural isomer trehalulose predicts identical results. These are the two main constituents of isomaltulose greens (the rest being primarily other sugars) and therefore isomaltulose greens will not be toxic to aquatic organisms.