Registration Dossier

Diss Factsheets

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:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE

ECOSAR V. 1.11, Included in EPI-Suite 4.11

2. MODEL (incl. version number)

ECOSAR V. 1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

CAS: 628-68-2
SMILES : O=C(OCCOCCOC(=O)C)C
CHEM : Ethanol, 2,2'-oxybis-, diacetate
MOL FOR: C8 H14 O5
MOL WT : 190.20

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

Available in the ECOSAR Help.

5. APPLICABILITY DOMAIN

- Descriptor domain: Available in the ECOSAR Help.
- Structural and mechanistic domains: Available in the ECOSAR Help.
- Similarity with analogues in the training set:
Training set see attached documents. Comparable substances in the trainingset:

111-15-9 2-Ethoxyethyl acetate,
141-78-6 Ethyl acetate and several other acetic esters

6. ADEQUACY OF THE RESULT

For the scope of the registration as an intermediate it is not required to make a new study on this endpoint. Together with data from
other sources and with data for similar substances the results of the method are valid and can be used for the classification and labelling
(eco-tox-section) and for risk assessment.

Data source

Reference
Title:
EPI-Suite 4.11 - ECOSAR V1.11
Year:
2012
Bibliographic source:
ECOSAR (TM) V. 1.11 by US EPA, included in EPI-Suite 4.11

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6, 2008
GLP compliance:
no

Test material

Constituent 1
Chemical structure
Reference substance name:
Oxydiethylene di(acetate)
EC Number:
211-049-4
EC Name:
Oxydiethylene di(acetate)
Cas Number:
628-68-2
Molecular formula:
C8H14O5
IUPAC Name:
2-(2-acetyloxyethoxy)ethyl acetate
Test material form:
liquid
Details on test material:
CAS: 628-68-2
SMILES: O=C(OCCOCCOC(=O)C)C

Results and discussion

Effect concentrations
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
797 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
not specified

Any other information on results incl. tables

ECOSAR Version 1.11 Results Page

 

SMILES : O=C(OCCOCCOC(=O)C)C

CHEM  : Ethanol, 2,2'-oxybis-, diacetate

CAS Num: 000628-68-2

ChemID1:

MOL FOR: C8 H14 O5

MOL WT : 190.20

Log Kow: 0.130     (EPISuite Kowwin v1.68 Estimate)

Log Kow:           (User Entered)

Log Kow:           (PhysProp DB exp value - for comparison only)

Melt Pt: 18.00     (deg C, User Entered for Wat Sol estimate)

Melt Pt: 18.00     (deg C, PhysProp DB exp value for Wat Sol est)

Wat Sol: 1.777E+005 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol:           (User Entered)

Wat Sol:           (PhysProp DB exp value)

 

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

Values used to Generate ECOSAR Profile

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

Log Kow: 0.130     (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 1.777E+005 (mg/L, EPISuite WSKowwin v1.43 Estimate)

  

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

ECOSAR v1.11 Class-specific Estimations

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

Esters

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

 Note: SARs use Entered MW (190.00) instead of SMILES MW (190.20)

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

                                                                               Predicted

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

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

Esters                    : Fish                                    96-hr        LC50          313.834

Esters                    : Daphnid                             48-hr        LC50           796.960

Esters                    : Green Algae                       96-hr         EC50          456.105

Esters                    : Fish                                                    ChV             34.955

Esters                    : Daphnid                                           ChV             932.931

Esters                    : Green Algae                                        ChV             63.716

Esters                    : Fish (SW)                         96 -hr       LC50           535.342

Esters                    : Mysid                               96 -hr       LC50          1322.896

Esters                    : Fish (SW)                                         ChV            54.806

Esters                    : Mysid (SW)                                       ChV            4.4e+006 *

Esters                    : Earthworm                           14-day        LC50          9924.591

 

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

Neutral Organic SAR: Fish                              96-hr          LC50          7454.893

(Baseline Toxicity)  : Daphnid                        48-hr          LC50          3561.807

                            : Green Algae                          96-hr          EC50          1299.543

                            : Fish                           ChV                              594.442

                          : Daphnid                        ChV                              214.844

                          : Green Algae                  ChV                              231.705

 

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

        If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES)

are reported.

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

Class Specific LogKow Cut-Offs

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

If the log Kow of the chemical is greater than the endpoint specific cut-offs

presented below, then no effects at saturation are expected for those endpoints.

 

Esters:

------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)

Maximum LogKow: 6.0 (Earthworm LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

 

Baseline Toxicity SAR Limitations:

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

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)ECOSAR Version 1.11 Results Page

presented below, then no effects at saturation are expected for those endpoints.

 

Esters:

------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)

Maximum LogKow: 6.0 (Earthworm LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

 

Baseline Toxicity SAR Limitations:

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

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Applicant's summary and conclusion

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