6-methoxynaphthalene-2-carbaldehyde

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 the QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Version / remarks:

No data available

Deviations:

not specified

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.3.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: 6-Methoxy-2-naphthaldehyde
- Molecular formula: C12H10O2
- Molecular weight: 186.209 g/mol
- Smiles notation: COc1ccc2cc(ccc2c1)C=O
- InChl: 1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Details on sampling:

No data available

Vehicle:

not specified

Details on test solutions:

No data available

Test organisms (species):

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

Details on test organisms:

No data available

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Remarks on exposure duration:

No data available

Post exposure observation period:

No data available

Hardness:

No data available

Test temperature:

23.4 to 23.7ºC

pH:

7.30 to 7.65 at test initiation6.08 to 9.86 at end of test

Dissolved oxygen:

No data available

Salinity:

No data available

Conductivity:

No data available

Nominal and measured concentrations:

No data

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

192.061 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: Non toxic

Details on results:

No data available

Results with reference substance (positive control):

No data available

Reported statistics and error estimates:

No data available

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 8 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aldehydes (Acute toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aldehydes (Mono) by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aldehyde OR Aryl OR Ether OR Fused carbocyclic aromatic OR Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Aldehyde OR Ether OR Fused carbocyclic aromatic OR Naphtalene OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "j"

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: "k"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Vinyl pyridines OR Low reactive OR Low reactive >> Long-chain aliphatic aldehydes OR Moderate reactive OR Moderate reactive >> Saturated aldehydes by DPRA Cysteine peptide depletion

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "p"

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

Domain logical expression index: "q"

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

Domain logical expression index: "r"

Similarity boundary:Target: COc1ccc2cc(C=O)ccc2c1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Aldehyde AND Alkylarylether AND Aromatic compound AND Carbonyl compound AND Ether by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Aldehyde, aromatic attach [-CHO] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aldehyde AND Ether AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.93

Domain logical expression index: "w"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.6

Validity criteria fulfilled:

not specified

Conclusions:

EC50 value was estimated to be 192.060 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration when exposed to6-Methoxy-2-naphthaldehyde.

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 eight closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance 6-Methoxy-2-naphthaldehyde (3453-33-6).EC50 value was estimated to be 192.060 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration when exposed to6-Methoxy-2-naphthaldehyde. Based on this value it can be concluded that the substance6-Methoxy-2-naphthaldehydeis considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation

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 eight closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance6-Methoxy-2-naphthaldehyde (3453-33-6).EC50 value was estimated to be 192.060 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration when exposed to6-Methoxy-2-naphthaldehyde. Based on this value it can be concluded that the substance6-Methoxy-2-naphthaldehydeis considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation

Key value for chemical safety assessment

EC50 for freshwater algae:

192.06 mg/L

Additional information

Based on the various experimental data and prediction data for the target chemical, study have been reviewed to determine the toxic nature of 6-Methoxy-2-naphthaldehyde (3453-33-6) on the growth of aquatic algae. The studies are as mentioned below

 

In the first weight of evidence study for 6-Methoxy-2-naphthaldehyde (3453-33-6), 2017 Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the eight closest read across substances, the toxicity on Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) was predicted for Target substance6-Methoxy-2-naphthaldehyde (3453-33-6).EC50 value was estimated to be 192.060 mg/l for Species Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) for 72 hrs duration when exposed to6-Methoxy-2-naphthaldehyde. Based on this value it can be concluded that the substance6-Methoxy-2-naphthaldehydeis considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation.

 

 

Similarly in another weight of evidence study for RA chemical p-Anisaldehyde (123-11-5) Evaluation of toxic nature of the chemical p-Anisaldehyde on the growth of green algae for 96hrs. Based on the growth inhibition of green algae due to the exposure of analdehyde for 96hrs, the EC50 was 110.07 mg/l. thus based on the EC50 value it was concluded that the chemical was nontoxic to the green algae and thus can be consider to be not classified as toxic as per the CLP classification criteria.

 

Similarly in second weight of evidence study for RA chemical Phenyltrichlorosilane (98-13-5), from SIDS report, Short term toxicity study of the chemical Phenyltrichlorosilane on the growth of green algae was observed by the exposure of chemical for 72hrs. Test was performed by static method in Erlenmeyer flasks with different concentrations 0,6.25, 12.5, 25.0, 50.0 and 100 mg/L.

 

A 100 mg test item/L stock solution was prepared prior to test initiation by adding 176 μL of the dosing stock solution to 800 mL algal medium using a Hamilton syringe. Thereafter, the stock solution was further diluted to a final volume of 1000 mL with algal medium, resulting in a solvent (THF) concentration of 0.10 mL/L. initial cells density was394 x 104 cells/mL. Cell concentration and all other parameters was checked and maintained. The growth rate and biomass was observed in the interval of 24hrs. After the 72hrs of exposure the NOEC was ≥ 100 mg/l and the EC50 was > 100 mg/l on the basis of biomass and growth rate. Thus based on the EC50, the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

Based on the data obtain from various sources for target and RA chemicals, it can be concluded that the substance 6-Methoxy-2-naphthaldehyde (3453-33-6) is considered to be not toxic to aquatic environment and cannot be classified toxic as per the criteria mentioned in CLP regulation.