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Short-term toxicity to fish

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Reference
Endpoint:
short-term toxicity to fish
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 0
Qualifier:
according to
Guideline:
OECD Guideline 203 (Fish, Acute Toxicity Test)
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4
GLP compliance:
no
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of the test material: 2-isopropyl-5-methylcyclohexanone
- Molecular formula: C10H18O
- Molecular weight: 154.2512 g/mol
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Danio rerio (previous name: Brachydanio rerio)
Test type:
static
Water media type:
freshwater
Total exposure duration:
96 h
Hardness:
No data
Test temperature:
24 deg.C
pH:
6.8-6.9
Dissolved oxygen:
No data
Salinity:
No data
Conductivity:
No data
Nominal and measured concentrations:
No data
Details on test conditions:
No data
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
28.221 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mortality

The prediction was based on dataset comprised from the following descriptors: LC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones and Trihydroxybenzenes OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes OR SN1 OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Lysine peptide depletion

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Acrylic acid esters by DPRA Lysine peptide depletion

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "g"

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

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Respiratory sensitisation

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Pro-Michael Addition OR Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition >> Pro-quinone and related >> Phenylenediamines by Respiratory sensitisation

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) OR Highly reactive (GSH) >> 3-Alken-2-ones (MA) by Protein binding potency

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as days - weeks by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.715

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.94

Validity criteria fulfilled:
not specified
Conclusions:
The Lethal concentration (LC50) value for 2-isopropyl-5-methylcyclohexanone on Danio rerio (previous name: Brachydanio rerio) in a 96 hrs. study was estimated to be 28.221 mg/L on the basis of effects on mortality in static freshwater.
Executive summary:

The short-term toxicity of the 2-isopropyl-5-methylcyclohexanone (CAS no. 1074-95-9) to Danio rerio (previous name: Brachydanio rerio) was predicted using QSAR toolbox version. 3.4, based on the effects observed in a static freshwater system during a 96 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 28.2 mg/L. Based on this value, it can be concluded that the test chemical 2-isopropyl-5-methylcyclohexanone can be considered as toxic to fish at environmentally relevant concentrations and can be classified in aquatic chronic category 3 as per the CLP classification criteria

Description of key information

The short-term toxicity of the 2-isopropyl-5-methylcyclohexanone (CAS no. 1074-95-9) to Danio rerio (previous name: Brachydanio rerio) was predicted using QSAR toolbox version. 3.4, based on the effects observed in a static freshwater system during a 96 hr exposure. The lethal concentration (LC50) for the substance is estimated to be 28.2 mg/L. Based on this value, it can be concluded that the test chemical 2-isopropyl-5-methylcyclohexanone can be considered as toxic to fish at environmentally relevant concentrations and can be classified in aquatic chronic category 3 as per the CLP classification criteria

Key value for chemical safety assessment

LC50 for freshwater fish:
28.221 mg/L

Additional information

Two studies including validated Predicted data source for short term fish endpoint of target chemical 2-isopropyl-5-methylcyclohexanone (Cas no. 1074-95-9) were reviewed to summarize as follows:  

 

First study of 96 hrs aquatic toxicity was estimated to assess toxic effects of the test compound 2 -isopropyl-5 -methylcyclohexanone (CAS no. 1074 -95 -9) and the result were predicted (QSAR toolbox ver.3.4; 2017). The study was based on the effects of the test compound on fish species Danio rerio (previous name: Brachydanio rerio) in a static fresh water system. The predicted data suggests the median lethal concentration (LC50) for the test compound 2 -isopropyl-5 -methylcyclohexanone (CAS no. 1074 -95 -9) was estimated to be 28.221 mg/l on the basis of mortality effect.

Second evidence support to above prediction which is from prediction model, EPI Suite ECOSAR version 1.10, which indicate the 96 hours LC50 to be 20.973 mg/l on Fish for substance 2-isopropyl-5-methylcyclohexanone (CAS no. 1074-95-9) on the basis of mortality effects.

Based on both predicted lethal concentration (LC50) which is in domain concluded that the target substance 2-isopropyl-5-methylcyclohexanone can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 as per the CLP criteria.