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EC number: 413-860-0 | CAS number: 1187-74-2 ACETONYLBERNSTEINSÄUREESTER; ASE
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Toxicity to soil macroorganisms except arthropods
Administrative data
- Endpoint:
- toxicity to soil macroorganisms except arthropods: long-term
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- September 28, 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Estimation method using accepted and valid (Q)SAR method.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- other: software
- Title:
- Unnamed
- Year:
- 2 011
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals - May 2008
- Principles of method if other than guideline:
- SARs have been used by the U.S. Environmental Protection Agency since 1981 to predict the aquatic toxicity of new industrial chemicals in the absence of test data. The acute toxicity of a chemical to fish (both fresh and saltwater), water fleas (daphnids), and green algae has been the focus of the development of SARs, although for some chemical classes SARs are available for other effects (e.g, chronic toxicity and bioconcentration factor) and terrestrial organisms (e.g., earthworms). SARs are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the estimated Kow into the regression equation and correcting the resultant value for the molecular weight of the compound.
The structure-activity relationships (SARs) presented in ECOSAR are used to predict the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured. Most SAR calculations in the ECOSAR Class Program are based upon the octanol/water partition coefficient (Kow). Various surfactant SAR calculations are based upon the average length of carbon chains or the number of ethoxylate units.
Test material
- Reference substance name:
- Diethyl 4-oxopentane-1,2-dicarboxylate
- EC Number:
- 413-860-0
- EC Name:
- Diethyl 4-oxopentane-1,2-dicarboxylate
- Cas Number:
- 1187-74-2
- Molecular formula:
- C11H18O5
- IUPAC Name:
- 1,4-diethyl 2-(2-oxopropyl)butanedioate
- Details on test material:
- SMILES: O=C(OCC)CC(C(=O)OCC)CC(=O)C
Experimental log Kow: 1.3
Experimental Water Solubility: 27960 mg/L
Constituent 1
Test organisms
- Test organisms (species):
- other: earthworm
- Animal group:
- annelids
Study design
- Study type:
- other:
Results and discussion
Effect concentrations
- Duration:
- 14 d
- Dose descriptor:
- LC50
- Effect conc.:
- 5 047.8 mg/kg soil dw
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
Any other information on results incl. tables
------------------------ ECOSAR v1.00 Results ------------------------
Compound Being Estimated:
SMILES: O=C(OCC)CC(C(=O)OCC)CC(=O)C
CHEM: diethyl 4-oxopentane-1,2-dicarboxylate
MOL FOR: C11 H18 O5
MOL WT : 230.26
Log Kow: 1.30 (User entered)
Melt Pt: -65.00 deg C
Wat Sol: 27960 mg/L (measured)
ECOSAR v1.00 Class(es) Found
------------------------------
Esters
ECOSAR Class |
Organism |
Duration |
End Pt |
Predicted mg/L (ppm) |
Esters |
Fish |
96-hr |
LC50 |
78.671 |
Esters |
Fish |
14-day |
LC50 |
32376.088 * |
Esters |
Daphnid |
48-hr |
LC50 |
176.976 |
Esters |
Green Algae |
96-hr |
EC50 |
81.321 |
Esters |
Fish |
32/33-d |
ChV |
8.363 |
Esters |
Daphnid |
21-day |
ChV |
133.713 |
Esters |
Green Algae |
|
ChV |
16.323 |
Esters |
Fish (SW) |
96-hr |
LC50 |
126.594 |
Esters |
Mysid Shrimp |
96-hr |
LC50 |
164.034 |
Esters |
Fish (SW) |
|
ChV |
16.176 ! |
Esters |
Mysid Shrimp (SW) |
|
ChV |
53322.965 * |
Esters |
Earthworm |
14-day |
LC50 |
5047.826 |
Neutral Organic SAR (Baseline Toxicity) |
Fish |
96-hr |
LC50 |
693.848 |
Daphnid |
48-hr |
LC50 |
367.887 |
|
Green Algae |
96-hr |
EC50 |
119.008 |
|
Fish |
|
ChV |
66.894 |
|
Daphnid |
|
ChV |
30.023 |
|
Green Algae |
|
ChV |
37.902 |
Note: * = asterisk designates: Chemical may not be soluble enough to measure this predicted effect.
Note: ! = exclamation designates: The toxicity value was determined froma predicted SAR using established acute-to-chronic ratios and ECOSAR regression techniques which are documented in the supporting Technical Reference Manual. When possible, this toxicity value should be considered in a weight of evidence approach.
Esters:
------
For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greaterthan 5.0, or if the compound is solid and the LC50 exceeds the watersolubility by 10X, no effects at saturation are predicted.
For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greaterthan 6.0, or if the compound is solid and the LC50 exceeds the watersolubility by 10X, no effects at saturation are predicted.
For Green Algae Acute Toxicity Values: If the log Kow of the chemical isgreater than 6.4, or if the compound is solid and the EC50 exceeds the watersolubility by 10X, no effects at saturation are predicted for these endpoints.
For All Chronic Toxicity Values: If the log Kow of the chemical is greaterthan 8.0, or if the compound is solid and the ChV exceeds the water solubilityby 10X, no effects at saturation are predicted for these endpoints.
ECOSAR v1.00 SAR Limitations:
----------------------------
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)
Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50)
Maximum LogKow: 6.4 (Green Algae EC50)
Maximum LogKow: 8.0 (ChV)
Maximum Mol Wt: 1000
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)
Maximum Mol Wt: 1000
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The ECOSAR model is a reliable and appropriate QSAR model to apply to diethyl 4-oxopentane-1,2-dicarboxylate, as it is based on a chemical database that calculates the toxicity of esters, which exhibit excess toxicity in addition to narcosis.
The long-term predicted toxicity to soil macroorganisms (earthworms, 14-d) LC50 is 5047.8 mg/kg soil dw. - Executive summary:
The long-term predicted toxicity to soil macroorganisms (earthworms, 14-d) LC50 is 5047.8 mg/kg soil dw.
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