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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 the QMRF report has been attached.
Qualifier:
according to
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):
Daphnia magna
Details on test organisms:
No data available
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Remarks on exposure duration:
No data available
Post exposure observation period:
No data available
Hardness:
No data available
Test temperature:
19.5-20.5°C
pH:
No data available
Dissolved oxygen:
No data available
Salinity:
No data available
Conductivity:
No data available
Nominal and measured concentrations:
No data available
Details on test conditions:
No data available
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
110.47 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
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 7 nearest neighbours
Domain  logical expression:Result: In Domain

((((((((((((((((((((("a" or "b" or "c" or "d" or "e" or "f" or "g" )  and "h" )  and ("i" and ( not "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 ( not "z") )  )  and ("aa" and ( not "ab") )  )  and ("ac" and ( not "ad") )  )  and ("ae" and ( not "af") )  )  and ("ag" and ( not "ah") )  )  and ("ai" and ( not "aj") )  )  and ("ak" and ( not "al") )  )  and ("am" and ( not "an") )  )  and ("ao" and ( not "ap") )  )  and ("aq" and ( not "ar") )  )  and ("as" and "at" )  )

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 Class 3 (unspecific reactivity) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aldehydes (Poly) OR Aliphatic Amines by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Inorganic Compound by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

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

Domain logical expression index: "r"

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

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Polyaromatic hydrocarbon (4 or more rings) OR Polycyclic -CH3 (3 fused rings or less) by Bioaccumulation - metabolism alerts

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Pyridine ring by Bioaccumulation - metabolism alerts

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Unsubstituted aromatic (3 or less rings) by Bioaccumulation - metabolism alerts

Domain logical expression index: "aa"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "ab"

Referential boundary: The target chemical should be classified as No alert found by Bioaccumulation - metabolism alerts

Domain logical expression index: "ac"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "ad"

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

Domain logical expression index: "ae"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "af"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring by Bioaccumulation - metabolism alerts

Domain logical expression index: "ag"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "ah"

Referential boundary: The target chemical should be classified as Carbon with 4 single bonds & no hydrogens by Bioaccumulation - metabolism alerts

Domain logical expression index: "ai"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "aj"

Referential boundary: The target chemical should be classified as -CH2-  [linear] by Bioaccumulation - metabolism alerts

Domain logical expression index: "ak"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "al"

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

Domain logical expression index: "am"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "an"

Referential boundary: The target chemical should be classified as Triazine ring (symmetric) by Bioaccumulation - metabolism alerts

Domain logical expression index: "ao"

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

Domain logical expression index: "ap"

Referential boundary: The target chemical should be classified as 10 to 100 days by Ultimate biodeg

Domain logical expression index: "aq"

Referential boundary: The target chemical should be classified as Basic [0,10) AND No pKa value by Ionization at pH = 4

Domain logical expression index: "ar"

Referential boundary: The target chemical should be classified as Acidic [0,10) by Ionization at pH = 4

Domain logical expression index: "as"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.347

Domain logical expression index: "at"

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

Validity criteria fulfilled:
not specified
Conclusions:
The EC50 value was estimated to be 110.4696 mg/l when 6-Methoxy-2-naphthaldehyde exposed to Daphnia magna for 48hrs.
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 seven closest read across substances, toxicity on Daphnia magna was predicted for 6-Methoxy-2-naphthaldehyde (3453-33-6). The EC50 value was estimated to be 110.4696 mg/l when 6-Methoxy-2-naphthaldehyde exposed to Daphnia magna for 48hrs.

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 seven closest read across substances, toxicity on Daphnia magna was predicted for 6-Methoxy-2-naphthaldehyde (3453-33-6). The EC50 value was estimated to be 110.4696 mg/l when 6-Methoxy-2-naphthaldehyde exposed to Daphnia magna for 48hrs.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
110.47 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 invertebrates. 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 seven closest read across substances, toxicity on Daphnia magna was predicted for 6-Methoxy-2-naphthaldehyde (3453-33-6). The EC50 value was estimated to be 110.4696 mg/l when 6-Methoxy-2-naphthaldehyde exposed to Daphnia magna for 48hrs.

 

Similarly in another weight of evidence study for RA chemical vanillin (121-33-5) Short term toxicity of vanillin on the growth and mobility of daphnia magna was checked for 24hrs. Daphnia magna was expose with chemical and measured the effect concentration at which the 50% inhibition was occurred. Based on the immobilization of daphnia magna due to the vanillin for 24hrs, the EC50 was 180mg/l. Based on the EC50 value vanillin was nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

Similarly in another weight of evidence study for RA chemical Phenyltrichlorosilane (98-13-5) Short term toxicity study of the chemical Phenyltrichlorosilane on the growth of daphnia magna. Test was performed according to the standard OECD guidelines. Toxicity was measured at the different concentrations 2.0, 4.3, 9.4, 20.7, 45.5 and 100 mg/L. solvent and one control was also run simultaneously. A 100 mg test item/L stock solution was prepared prior to test initiation by adding 352 μL of the dosing stock solution to 1600 mL dilution water using a Hamilton syringe. Prior to addition of the dosing stock solution, the glass beaker containing the dilution water was placed on a magnetic stirrer. The spiked solution was stirred continuously overnight. The pH of the solution was then adjusted to 7.01 with 1 N hydrochloric acid (HCl) and 1 N sodium hydroxide (NaOH). Thereafter, the stock solution was further diluted to a final volume of 2000 mL with dilution water, resulting in a solvent (THF) concentration of 0.10 mL/L. Nominal concentrations of 2.0, 4.3, 9.4, 20.7, 45.5 and 100 mg/L were prepared by dilution of the stock solution. And addition of THF to a final concentration of 0.1 mL/L. After the exposure of < 24 hours old daphnia’s to the Phenyltrichlorosilane, the NOEC was 9.4mg/l and EC50 was >100mg/l. based on the EC50 value the chemical was toxic and can be consider to be not classified as toxic as per the CLP classification criteria.

 

 In the fourth weight of evidence study for another RA chemical Hydroxy-2-naphthalenecarboxylic acid (92-70-6) Short term toxicity study of 3-Hydroxy-2-naphthalenecarboxylic acid on the growth of daphnia magna was observed. 98 % pure chemical was tested on the growth of daphnia magna. Based on the immobility of daphnia magna due to the exposure with 3-hydroxy-2-naphthoic acid, the EC50 was 137.03 mg/l.

 

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.