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EC number: 204-612-0 | CAS number: 123-25-1
Toxicity to soil macroorganisms except arthropods
Administrative data
- Endpoint:
- toxicity to soil macroorganisms except arthropods: short-term
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- January 7, 2019
- 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 limited documentation / justification
- Justification for type of information:
- See attached justification and cross-reference.
Cross-reference
- Reason / purpose for cross-reference:
- other: (Q)SAR: supporting information
- Remarks:
- ECOSAR Methodology Document
Reference
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- January 7, 2019
- 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 limited documentation / justification
- Justification for type of information:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- Test organisms (species):
- not specified
- Details on test organisms:
- Phylum: Chordata (chordates)
Class: Actinopterygii (ray-finned fishes, spiny rayed fishes) - Water media type:
- freshwater
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 52.2 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mortality (fish)
- Sublethal observations / clinical signs:
-------- ECOSAR Version 2.00 Organic Module Report --------
Details
CHEM
Butanedioic acid, diethyl ester
SMILES
CCOC(=O)CCC(=O)OCC
Mol Wt
174.2
Selected LogKow
1.4
Selected Water Solubility (mg/L)
20100
Selected Melting Point (°C)
-29
Estimated LogKow
1.39
Estimated Water Solubility (mg/L)
11042.34
Measured LogKow
1.2
Measured Water Solubility (mg/L)
19100
Measured Melting Point (°C)
-21
Class Results
Esters
Organism
Duration
End Point
Conc.
(mg/L)
End Point
Conc.
(mg/L)
Max
Log Kow
Fish
96h
LC50
52.18
5.0
Daphnid
48h
LC50
115.68
5.0
Green Algae
96h
EC50
54.14
6.4
Fish
ChV = MATC
4.45
NOEC
3.15
8.0
Daphnid
ChV = MATC
93.99
NOEC
66.46
8.0
Green Algae
ChV = MATC
11.42
NOEC
8.08
8.0
Fish (sw)
96h
LC50
82.36
5.0
Mysid (sw)
96h
LC50
108.87
5.0
Fish (sw)
ChV = MATC
10.6
NOEC
7.50
8.0
Mysid (sw)
ChV = MATC
27212.22 *
NOEC
8.0
Earthworm
14d
LC50 (mg/Kg)
3545.55
6.0
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.
Chronic Value (ChV) definition:
------------------------------
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). One way to represent the ChV value mathematically is:
ChV = 10^([log (LOEC x NOEC)]/2)
According to the ECHA “Guidance on information requirements and chemical safety assessment” Chapter R.10, the MATC (Maximal Acceptable Toxicant Concentration) is defined as equivalent to the above ChV.
If in the test report only the MATC is presented, the MATC can be divided by √2 to derive a NOEC.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The ECOSAR model is a reliable and appropriate QSAR model to apply to diethyl succinate, as it is based on a chemical dataset that calculates the toxicity of imides, which exhibit excess toxicity in addition to narcosis.
The predicted short-term (96-h) toxicity LC50 for fish is 52.2 mg/L. - Executive summary:
On test material, the predicted short-term (96-h) toxicity LC50 for fish is 52.2 mg/L.
Data source
Referenceopen allclose all
- Reference Type:
- other: software
- Title:
- Unnamed
- Year:
- 2 017
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
Test material
- Reference substance name:
- Diethyl succinate
- EC Number:
- 204-612-0
- EC Name:
- Diethyl succinate
- Cas Number:
- 123-25-1
- Molecular formula:
- C8H14O4
- IUPAC Name:
- 1,4-diethyl butanedioate
Constituent 1
Test organisms
- Test organisms (species):
- other: not specified
- Animal group:
- annelids
- Details on test organisms:
- Phylum: Anellida (anellids)
Class: Clitellata
Study design
- Total exposure duration:
- 14 d
Results and discussion
Effect concentrations
- Duration:
- 14 d
- Dose descriptor:
- LC50
- Effect conc.:
- 3 546 mg/kg soil dw
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mortality
Any other information on results incl. tables
-------- ECOSAR Version 2.00 Organic Module Report --------
Details
CHEM |
Butanedioic acid, diethyl ester |
SMILES |
CCOC(=O)CCC(=O)OCC |
Mol Wt |
174.2 |
Selected LogKow |
1.4 |
Selected Water Solubility (mg/L) |
20100 |
Selected Melting Point (°C) |
-29 |
Estimated LogKow |
1.39 |
Estimated Water Solubility (mg/L) |
11042.34 |
Measured LogKow |
1.2 |
Measured Water Solubility (mg/L) |
19100 |
Measured Melting Point (°C) |
-21 |
Class Results |
Esters |
Organism |
Duration |
End Point |
Conc. (mg/L) |
End Point |
Conc. (mg/L) |
Max Log Kow |
Fish |
96h |
LC50 |
52.18 |
|
|
5.0 |
Daphnid |
48h |
LC50 |
115.68 |
|
|
5.0 |
Green Algae |
96h |
EC50 |
54.14 |
|
|
6.4 |
Fish |
|
ChV = MATC |
4.45 |
NOEC |
3.15 |
8.0 |
Daphnid |
|
ChV = MATC |
93.99 |
NOEC |
66.46 |
8.0 |
Green Algae |
|
ChV = MATC |
11.42 |
NOEC |
8.08 |
8.0 |
Fish (sw) |
96h |
LC50 |
82.36 |
|
|
5.0 |
Mysid (sw) |
96h |
LC50 |
108.87 |
|
|
5.0 |
Fish (sw) |
|
ChV = MATC |
10.6 |
NOEC |
7.50 |
8.0 |
Mysid (sw) |
|
ChV = MATC |
27212.22 * |
NOEC |
|
8.0 |
Earthworm |
14d |
LC50 (mg/Kg) |
3545.55 |
|
|
6.0 |
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.
Chronic Value (ChV) definition:
------------------------------
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). One way to represent the ChV value mathematically is:
ChV = 10^([log (LOEC x NOEC)]/2)
According to the ECHA “Guidance on information requirements and chemical safety assessment” Chapter R.10, the MATC (Maximal Acceptable Toxicant Concentration) is defined as equivalent to the above ChV.
If in the test report only the MATC is presented, the MATC can be divided by √2 to derive a NOEC.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- On test material, the short-term predicted toxicity to soil macroorganisms (earthworms, 14-d) LC50 is 3546 mg/kg soil dw.
- Executive summary:
On test material, the short-term predicted toxicity to soil macroorganisms (earthworms, 14-d) LC50 is 3546 mg/kg soil dw.
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