1,1-diethoxy-3,7-dimethylocta-2,6-diene

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

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

Qualifier:

according to guideline

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

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

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

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.