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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:
QMRF report has been attached.
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
Prediction was done using the OECD QSAR toolbox version 3.4.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): 3,3-Dimethyl-8,9-dinorbornan-2-one
- Common name: 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
- Molecular formula: C10H16O
- Molecular weight: 152.2354 g/mol
- Smiles notation: C[C@@]12CC[C@@H](C1)C(C)(C)C2=O
- InChl: 1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Details on test organisms:
- Common name: Water flea
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
204 mg/l CaCO3
Test temperature:
19.4 - 20.0 °C
pH:
8.2 to 8.6
Dissolved oxygen:
8.6 - 8.9
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
157.039 mg/L
Nominal / measured:
estimated
Conc. based on:
not specified
Basis for effect:
other: Intoxication
Remarks on result:
other: Nontoxic

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((((((((("a" or "b" or "c" or "d" )  and "e" )  and "f" )  and "g" )  and "h" )  and "i" )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and ("s" and ( not "t") )  )  and ("u" and ( not "v") )  )  and ("w" and ( not "x") )  )  and ("y" and "z" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

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

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon OR Bicycloheptane  OR Bridged-ring carbocycles OR Cycloalkane OR Cycloketone OR Terpenes by Organic Functional groups ONLY

Domain logical expression index: "e"

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: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon AND Bicycloheptane  AND Bridged-ring carbocycles AND Cycloalkane AND Cycloketone AND Terpenes by Organic Functional groups ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon AND Bicycloheptane  AND Bridged-ring carbocycles AND Cycloalkane AND Cycloketone AND Terpenes by Organic Functional groups ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon AND Bicycloheptane  AND Bridged-ring carbocycles AND Cycloalkane AND Cycloketone AND Terpenes by Organic Functional groups ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aliphatic/Alicyclic hydrocarbons (Alpha 2u-globulin nephropathy) Rank C by Repeated dose (HESS)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Known precedent reproductive and developmental toxic potential AND Piperazine-, dioxane-, morpholine-, tetrahydrothiopyran-like derivatives and cyclohexanamine (17c) by DART scheme v.1.0

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Miscellaneous non-cyclic chemicals (20) by DART scheme v.1.0

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as 1 to 10 days by Ultimate biodeg

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Genotoxicity OASIS AND Micronucleus ISSMIC AND Phys-chem EPISUITE by Database Affiliation

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Bioaccumulation fish CEFIC LRI by Database Affiliation

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Genotoxicity OASIS AND Micronucleus ISSMIC AND Phys-chem EPISUITE by Database Affiliation

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Toxicity Japan MHLW by Database Affiliation

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Genotoxicity OASIS AND Micronucleus ISSMIC AND Phys-chem EPISUITE by Database Affiliation

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as ToxCastDB by Database Affiliation

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as C7-9 Aliphatics hydrocarbon solvents by OECD HPV Chemical Categories

Domain logical expression index: "y"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.257

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.45

Validity criteria fulfilled:
not specified
Conclusions:
Based on the intoxication of daphnia magna due to the exposure of chemical, the EC50 was determine to be 157.03 mg/l.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on daphnia magna was predicted for 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5). Based on the intoxication of test organism the EC50 value was estimated to be 157 mg/l when 3,3-Dimethyl-8,9- dinorbornan-2-one exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5) is considered to be nontoxic to aquatic environment and cannot classified as per the criteria mentioned in CLP regulation.    

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on daphnia magna was predicted for 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5). Based on the intoxication of test organism the EC50 value was estimated to be 157 mg/l when 3,3-Dimethyl-8,9- dinorbornan-2-one exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5) is considered to be nontoxic to aquatic environment and cannot classified as per the criteria mentioned in CLP regulation.    

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
157 mg/L

Additional information

Based on the various predicted data for the target chemical and experimental data for structurally and functionally similar read across chemicals study have been reviewed to determine the toxic nature of target chemical 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5) on the mobility of aquatic invertebrates. The studies are as mentioned below:  

 

In the first prediction for the target chemical 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5) using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the seven closest read across substances, toxicity on daphnia magna was predicted for 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5). Based on the intoxication of test organism the EC50 value was estimated to be 157 mg/l when 3,3-Dimethyl-8,9- dinorbornan-2-one exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5) is considered to be nontoxic to aquatic environment and cannot classified as per the criteria mentioned in CLP regulation.    

 

Similarly in the second predicted weight of evidence for the 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5) based on the average value of both models ( Leadscope Enterprise model and SciMatics SciQSAR model), the result were predicted in Battery model. Based on the Danish (Q)SAR Database, the 48 hours EC50 was estimated to be 148.75 mg/l on Daphnia Magna for substance 3,3-Dimethyl-8,9-dinorbornan-2-one with immobilization effects. Thus based on this value it can be concluded that the substance 3,3-Dimethyl-8,9-dinorbornan-2-one is nontoxic and cannot be classified as per the criteria of CLP regulation.

 

First predicted study was supported by the third experimental weight of evidence study for the read across chemical (470-82-6) from authoritative database j-check 2017. Aim of this study was to determine the acute Immobilization of (Cineole) 2-Oxabicyclo 2,2,2 octane, 1,3,3-trimethyl- to Daphnia magna for the exposure period of 48 hrs. Test conducted according to OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test). Analytical monitoring was also done using the GC were the Frequency of analysis was at the start of exposure and the end of exposure. Test solutions were prepared by mixing a stock solution of the test substance, which was prepared by mixing and stirring the test substance and water. Test performed at different concentrations 350, 230, 160, 104, 69 mg/L (geometric ratio 1.5), control. Test vessel filled with 400 mL/ concentration (100 mL/vessel) contain 20 daphnia per concentration (5 / vessel). Experiment repeated 4 times with the same condition. Based on the immobility of test organism daphnia magna due to the direct contact with the chemical (Cineole) 2-Oxabicyclo 2,2,2 octane, 1,3,3-trimethyl- for 48 hrs, the effect concentration was 200 mg/l with the 95 % CI of 180 - 230 mg/L. Thus on the basis of EC50, chemical was consider as nontoxic and not classified as toxic as per the CLP classification criteria.

 

Similarly in the fourth weight of evidence study for another read across chemical (540-88-5) from authoritative databases (HSDB and ECOTOX database) supports the nature of chemical. Short term toxicity study was carried out for determination of the nature of chemical tert-butyl acetate on the growth of aquatic invertebrates. Test conducted under the static system for the total exposure period of 24 hrs. <=24 h old daphnia magna were used in the study. Based on the intoxication (Measured by observing the immobility) of daphnia magna by the exposure of chemical tert-butyl acetate, the LC50 was determine to be 4730 mg/l. Based on the LC50 chemical was concluded as nontoxic and not classified as per the CLP classification criteria.

 

Based on the predicted data for the target chemical (from OECD QSAR 2018 and Danish QSAR) and for the read across chemical from authoritative databases (j-check, HSDB and ECOTOX database), it can be concluded that the substance 3,3-Dimethyl-8,9-dinorbornan-2-one (1195-79-5) is considered to be not toxic to aquatic environment (aquatic invertebrates) and cannot be classified as toxic as per the criteria mentioned in CLP regulation.