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Short-term toxicity to aquatic invertebrates

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Reference
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 limited documentation / justification
Justification for type of information:
The supporting QMRF report has been attached
Reference:
Composition 1
Qualifier:
according to
Guideline:
OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material: 1,1-diethoxy-3,7-dimethylocta-2,6-diene
- Molecular formula: C14H26O2
- Molecular weight: 226.357
- Smiles notation: C(\C=C(\CC\C=C(/C)C)C)(OCC)OCC
- InChl : 1S/C14H26O2/c1-6-15-14(16-7-2)11-13(5)10-8-9-12(3)4/h9,11,14H,6-8,10H2,1-5H3/b13-11+
- Substance type:Organic
- Physical state: Liquid
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
2.48 mmol/l
Test temperature:
20.3 – 20.7 °C
pH:
8.0 - 8.1
Dissolved oxygen:
8.3 - 8.8 mg/l
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
12.35 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" or "b" or "c" or "d" or "e" )  and "f" )  and "g" )  and ("h" and ( not "i") )  )  and "j" )  and ("k" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Neutral Organics by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Acetal OR Alkene OR Alkoxy OR Allyl OR Ether by Organic Functional groups ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acetal OR Alkoxy OR Allyl OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Alpha-diether [C-O-C-O-C] OR Olefinic carbon [=CH- or =C<] OR Oxygen, aliphatic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Dialkylether AND Ether by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "j"

Similarity boundary:Target: CCOC(C=C(C)CCC=C(C)C)OCC
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.27

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.96

Validity criteria fulfilled:
not specified
Conclusions:
The short term toxicity on aquatic invertebrates was predicted for 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2). EC50 value was estimated to be 12.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2) was considered to be toxic to aquatic invertebrates, hence it can be considered to be classified in chronic category 3 as per the CLP regulations.
Executive summary:

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2). EC50 value was estimated to be 12.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2) was considered to be toxic to aquatic invertebrates, hence it can be considered to be classified in chronic category 3 as per the CLP regulations.

Description of key information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2). EC50 value was estimated to be 12.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2) was considered to be toxic to aquatic invertebrates, hence it can be considered to be classified in chronic category 3 as per the CLP regulations.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
12.5 mg/L

Additional information

Using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2). EC50 value was estimated to be 12.5 mg/l for Daphnia magna for 48 hrs duration. Based on the value, 1,1-diethoxy-3,7-dimethylocta-2,6-diene (7492-66-2) was considered to be toxic to aquatic invertebrates, hence it can be considered to be classified in chronic category 3 as per the CLP regulations.