7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

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

Guideline:

other: Predicted data

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):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

139.118 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

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 5 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 ("k" and ( not "l") )  )  and "m" )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and "s" )  )

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 >> Direct Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl Halide >> Acyl halide 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 >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters 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 azo OR SN1 >> Nitrenium Ion formation >> Secondary aromatic amine OR SN2 OR SN2 >> Episulfonium Ion Formation OR SN2 >> Episulfonium Ion Formation >> 1,2-Dihaloalkanes 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 Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Activated haloarenes OR High reactive >> alpha,beta-carbonyl compounds with polarized multiple bonds OR High reactive >> Vinyl pyridines OR Low reactive OR Low reactive >> Alicyclic ketones by DPRA Cysteine peptide depletion

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 Acylation >> Direct Acylation Involving a Leaving group >> Azlactone by Protein binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Neutral Organics by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Oxetanes OR Vinyl/Allyl Ethers by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "n"

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: "o"

Referential boundary: The target chemical should be classified as Known precedent reproductive and developmental toxic potential OR Miscellaneous non-cyclic chemicals (20) OR Piperazine-, dioxane-, morpholine-, tetrahydrothiopyran-like derivatives and cyclohexanamine (17c) by DART scheme v.1.0

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Alkoxy AND Aryl AND Cycloketone AND Ether AND Tetralin by Organic Functional groups

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Alcohol OR Alkane, branched with tertiary carbon OR Alkene OR Alkyl OR Alkyne OR Allyl OR Bridged-ring carbocycles OR Conjugated system OR Cycloalkane OR Fused carbocyclic aromatic OR Isopropyl OR Ketone OR Naphtalene OR Terpenes OR tert-Butyl OR Tetralone by Organic Functional groups

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.92

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.01

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 algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, 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 algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, hence it can be considered to be“not classified”as 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 algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:

139.118 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 algae 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 algae predicted for 7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one (CAS: 4133-34-0). Effect concentration i.e EC50 value estimated to be 139.118 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, hence it can be considered to be“not classified”as 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 2017, suggests that the freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance4-methoxyphenylacetic acid(CAS No.- 104 -01 -8) according to OECD Guideline 201

The stock solution 150.0 mg/L was prepared by dissolving white powder in OECD growth medium. Test solutions of required concentrations were prepared by mixing the stock solution of the test sample with OECD growth medium and inoculum culture and tested at the concentrations 0, 0, 30.0, 45.0, 67.5, 100.0 and 150.0 mg/L.Effects on the growth rate of the organism were studied. The test was performed under static conditions in a static fresh water system at a temperature of 23± 2°C. Initial cell density of test organism used was 5x10(3) cells/ml. Determination of cell counting involve the use of microscope with counting chamber Cyrus I or electronic particle counter. ErC50 was calculated using non-linear regression by the software Prism 4.0.

The median effective concentration (ErC50) for the test substance,4-methoxyphenylacetic acid, in a freshwater algae Desmodesmus subspicatus was determined to be 106.9 mg/L on the basis of effects on growth rate in a 72 hour study with 95% Cl of 83.2 - 137.3 mg/L. Thus, based on this ErC50 value and according to CLP Criteria for aquatic classification of the substance, it is concluded that4-methoxyphenylacetic acid (CAS No.- 104 -01 -8) does not exhibits toxicity to aquatic algae (Desmodesmus subspicatus).

Further it is supported by another experimental study of structurally similar read across p-anisic acid (CAS: 100-09-4) UERL 2017, also suggests that the effect of test item 4-methoxyphenylacetic acid, CAS No. 104-01-8 was studied on the growth of fresh water green alga Chlorella vulgaris. The study was conducted following OECD guideline 201- Alga, growth inhibition test. The test concentration chosen for the study were 0.9 mg/L,2.7 mg/L,8.1 mg/L,24.3 mg/L,72.9 mg/L,218.7 mg/L. The test concentrations were prepared using stock solution of the test item using mineral media. The green alga was exposed to the test concentration for a period of 72 hours to observe average specific growth rate and % growth inhibition under the effect of the test item. EC50 calculated graphically through probit analysis was observed to be >200 mg/L.

Thus, based on this EC50 value and according to CLP Criteria for aquatic classification of the substance, it is concluded that 4-methoxyphenylacetic acid (CAS No.- 104 -01 -8) does not exhibits toxicity to aquatic algae (Chlorella vulgaris).

Thus based on the effect concentrations which is in the range 106.9 mg/L to >200 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 algae at environmentally relevant concentrations and applying weight of evidence it can be considered to be“not classified”as per the CLP classification criteria.