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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:
Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
Qualifier:
according to
Guideline:
other: Data submitter is owner of prediction report.
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: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- IUPAC name: 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
- Molecular formula: C11H12O2
- Molecular weight: 176.214 g/mole
- Smiles : c12c(CCC(C1)=O)ccc(c2)OC
- Inchl: 1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
- Substance type: Organic
- Physical state: Liquid (Light yellow to yellow)
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
188.753 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
Remarks on result:
other: NOT TOXIC

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Nucleophilic addition AND Nucleophilic addition >> Addition to carbon-hetero double bonds AND Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones by Protein binding by OASIS v1.4

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Acyl Halides OR Acylation >> P450 Mediated Activation to Acyl Halides >> 1,1-Dihaloalkanes OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation OR Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-Michael addition OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >> Quinones OR SN1 OR SN1 >> Carbenium Ion Formation OR SN1 >> Carbenium Ion Formation >> Polycyclic (PAHs) and heterocyclic (HACs) aromatic hydrocarbons-SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic nitro OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine OR SN2 OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkanes OR SN2 >> Epoxidation of Aliphatic Alkenes OR SN2 >> Epoxidation of Aliphatic Alkenes >> Halogenated polarised alkenes OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SNAr OR SNAr >> Nucleophilic aromatic substitution OR SNAr >> Nucleophilic aromatic substitution >> Activated halo-benzenes by Protein binding by OECD

Domain logical expression index: "i"

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: "j"

Referential boundary: The target chemical should be classified as Not known precedent reproductive and developmental toxic potential by DART scheme v.1.0

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Alpha aryloxy substituted acetic acid (9c) OR Aryl/heteroaryl substituted alkyl (C1-C3) acids (9b) OR Known precedent reproductive and developmental toxic potential OR Polyhalogenated benzene derivatives (8c) OR Toluene and small alkyl toluene derivatives (8a) by DART scheme v.1.0

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N by Chemical elements

Domain logical expression index: "q"

Similarity boundary:Target: COc1ccc2CCC(=O)Cc2c1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "r"

Similarity boundary:Target: COc1ccc2CCC(=O)Cc2c1
Threshold=50%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

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

Domain logical expression index: "t"

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: "u"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH2 AND Aromatic-H AND -CH2-  [cyclic] AND Ketone   [-C-C(=O)-C-] AND Methyl  [-CH3] AND Number of fused 6-carbon aromatic rings AND Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Aliphatic acid   [-C(=O)-OH] by Bioaccumulation - metabolism alerts

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH2 AND Aromatic-H AND -CH2-  [cyclic] AND Ketone   [-C-C(=O)-C-] AND Methyl  [-CH3] AND Number of fused 6-carbon aromatic rings AND Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as -CH-   [linear] by Bioaccumulation - metabolism alerts

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH2 AND Aromatic-H AND -CH2-  [cyclic] AND Ketone   [-C-C(=O)-C-] AND Methyl  [-CH3] AND Number of fused 6-carbon aromatic rings AND Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Unsubstituted Cycloalkane by Bioaccumulation - metabolism alerts

Domain logical expression index: "aa"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.567

Domain logical expression index: "ab"

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

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic invertebrate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic invertebrate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
188.753 mg/L

Additional information

Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) towards invertebrate is summarized as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 188.753 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) is likely to be not toxic to aquatic invertebrate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

The predicted data of the target chemical is suported by the is supported by the experimental study for the target chemical 4-methoxyphenylacetic acid (CAS:104-01-8) from the ABITEC Lab report suggests that the Determination of the inhibition of the mobility of Daphnids was carried out with the substance4-methoxyphenylacetic acidaccording to OECD Guideline 202.

The stock solution 150.0 mg/L was prepared by dissolving white powder in reconstituted water. The solution was kept in ultrasonic bath for 20 min. The test solutions of required concentrations were prpared by mixing the stock solution of the test sample in reconstituted water.The test substance was tested at the concentrations 0, 30.0, 45.0, 67.5, 100.0 and 150.0 mg/L.The test was performed under static conditions in a fresh water system at a temperature of 20 °C± 1 °C. EC50 was calculated using non linear regression by the software Prism 4.0.

The median effective concentration (EC50) for the test substance,4-methoxyphenylacetic acid, in Daphnia magna was determined to be 100.8 mg/L for immobilisation effects with 95% CI of 94.7 to 107.4 mg/L. Thus, based on this EC50 value and after comparing with CLP criteria for aquatic classification of the substance it is concluded that the substance,4-methoxyphenylacetic aciddoes not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).

Further it is supported by another experimental study of structurally similar read across p-anisic acid (CAS: 100-09-4) Chemosphere 2005, also suggests that the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test) test was carried out for p-anisic acid to study the effects on aquatic invertebrate.

Neonates (<24 h old) from 2–3-week-old mothers were placed in a 50 ml glass beaker containing 40 ml of a test solution. All experiments for exposure and controls without chemicals were made in four replicates and performed at 21 ± 0.3[1]C under 16 h light: 8 h dark photoperiod. After 24 and 48 h, the number of immobile daphnids was recorded to determine the concentration able to achieve 50% immobilization and it was indicated as EC50.

The Effective concentration EC50 to 50% of Daphnia magna for p-anisic acid in 48 hr is 943 mg/L. Immobilization was measured during the test. It can be concluded from the value that the p-anisic acid (CAS: 100-09-4) is not toxic to the aquatic environment and can be considered as “not classified” as per the classification criteria for aquatic environment.

Thus based on the effect concentrations which is in the range 100.8 mg/L to 943 mg/l give the conclusion that test substance 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence it can be considered to benot classifiedas per the CLP classification criteria.