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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.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: As mention below
Principles of method if other than guideline:
Prediction was done using the OECD QSAR toolbox version 3.3.
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): 2-Ethoxy-1-naphthoyl Chloride
- Molecular formula: C13H11ClO2
- Molecular weight: 234.681 g/mol
- Smiles notation: O=C(c1c2c(cccc2)ccc1OCC)Cl
- InChl: 1S/C13H11ClO2/c1-2-16-11-8-7-9-5-3-4-6-10(9)12(11)13(14)15/h3-8H,2H2,1H3
- Substance type: Organic
- Physical state: Solid
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:
Ca+Mg=2.5mmol/L, Na:K ratio 10:1
Test temperature:
20°C
pH:
8±0.2
Dissolved oxygen:
>2mg/L
Nominal and measured concentrations:
Estimated data
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
383.529 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
Remarks on result:
other: Nontoxic
Details on results:
After the exposure of 48hrs, the EC50 was 383.529 mg/l

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" 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 ("p" and ( not "q") )  )  and "r" )  and "s" )  and "t" )  and "u" )  and "v" )  and "w" )  and "x" )  and "y" )  and "z" )  and ("aa" and "ab" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acyl chloride OR Acyl halide OR Alkylarylether OR Aromatic compound OR Carbonic acid derivative OR Carboxylic acid derivative OR Ether OR Halogen derivative 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 Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Chlorine, olefinic attach [-Cl] 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: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Chlorine, olefinic attach [-Cl] 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: "d"

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

Domain logical expression index: "f"

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: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acid Halides by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Acid Halides by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acid Halides by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND -CH2-  [linear] AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Aromatic amine   [-NH2  or  -NH-] by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND -CH2-  [linear] AND Methyl  [-CH3] AND Naphthalene AND Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

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

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "q"

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

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Acyl halide AND Alkoxy AND Aryl AND Ether AND Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Acyl halide AND Alkoxy AND Aryl AND Ether AND Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Acyl halide AND Alkoxy AND Aryl AND Ether AND Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Acyl halide AND Alkoxy AND Aryl AND Ether AND Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Acyl halide AND Alkoxy AND Aryl AND Ether AND Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "w"

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

Domain logical expression index: "x"

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

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Acyl halide AND Alkoxy AND Aryl AND Ether AND Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Acyl halide AND Alkoxy AND Aryl AND Ether AND Fused carbocyclic aromatic AND Naphtalene by Organic Functional groups ONLY

Domain logical expression index: "aa"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.436

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.06

Validity criteria fulfilled:
not specified
Conclusions:
The EC50 value was estimated to be 383.529 mg/l when 2-Ethoxy-1-naphthoyl Chloride 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 six closest read across substances, toxicity on Daphnia magna was predicted for 2-Ethoxy-1-naphthoyl Chloride (55150-29-3). The EC50 value was estimated to be 383.529 mg/l when 2-Ethoxy-1-naphthoyl Chloride exposed to Daphnia magna for 48hrs. Based on this value it can be concluded that the substance 2-Ethoxy-1-naphthoyl Chloride is 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 six closest read across substances, toxicity on Daphnia magna was predicted for 2-Ethoxy-1-naphthoyl Chloride (55150-29-3). The EC50 value was estimated to be 383.529 mg/l when 2-Ethoxy-1-naphthoyl Chloride exposed to Daphnia magna for 48hrs. Based on this value it can be concluded that the substance 2-Ethoxy-1-naphthoyl Chloride is considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation. 

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
383.529 mg/L

Additional information

Based on the various experimental data and prediction data for the target chemical as well as RA chemical which was selected on the basis of structure similarity study have been reviewed to determine the toxic nature of 2-Ethoxy-1-naphthoyl Chloride (55150-29-3) on the mobility of daphnia magna. The studies are as mentioned below: 

In the first predicted weight of evidence report for the 2-Ethoxy-1-naphthoyl Chloride (55150-29-3) from SSS (QSAR, 2017) toxicity study was carried out. Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on Daphnia magna was predicted for 2-Ethoxy-1-naphthoyl Chloride (55150-29-3). The EC50 value was estimated to be 383.529 mg/l when 2-Ethoxy-1-naphthoyl Chloride exposed to Daphnia magna for 48hrs. Based on this value it can be concluded that the substance 2-Ethoxy-1-naphthoyl Chloride is considered as nontoxic to aquatic environment as per the criteria mentioned in CLP regulation. 

 

Similarly in the second weight of evidence study for the read across (98-88-4) HSDB, GSBL, HPVIS, Kemikalli 2017, Study was conducted to determine the toxicity of chemical Benzoyl chloride on the mobility of Palaeomonetes pugio. Determination of short term toxicity of Benzoyl chloride on the growth of aquatic invertebrates Palaeomonetes pugio for 96hrs. Grass shrimp (Palaeomonetes pugio) were collected from wild populations in an estuary near Galveston Bay, Texas and were observed for a minimum of 10 days prior to testing. Bioassay containers were filled with 12 liters of dilution water. Test substance was added in the form of a stock solution in deionized water. Five grass shrimp were placed in each of two duplicate aquaria (10 fish/concentration). At 24 hr intervals, grass shrimp were observed for survival, and water tested for dissolved oxygen and temperature. At the end of the 96 hr exposure period, pH and test substance concentration was measured by electron capture gas chromatography (benzene: 15% ether extraction). With concentration versus mortality results, 96 hr LC50 and 95% confidence limits were calculated by Probit, Moving average, or Binomial test (depending on the number of partial kills observed). Based on the rate of mortality of Palaeomonetes pugio by the chemical benzyl chloride, the LC50 was 180 mg/l.  

 

Similarly in the third weight of evidence study for the read across 1,1' oxydiethane (60-29-7), HSDB 2017. Determination of short term toxicity of 1,1' oxydiethane on the Immobility and abnormal behavior (e.g., erratic swimming) of daphnia magna. Test was performed in the static system for 24 hrs. 100% Dilution water was used as a control. Total of 20 Daphnia magna per concentration tested and test performed in the duplicates. Based on the inhibition of mobility of daphnia magna by the chemical 1,1' oxydiethane the EC50 was 165 mg/l for 24hrs. Based on the immobility and EC50, 1,1' oxydiethane was consider as nontoxic and can be consider to be not classified as per the CLP classification criteria.

 

Similarly in the fourth weight of evidence study for the read across (98-13-5) SIDS dossier, Study was conducted to determine the toxicity of chemical Phenyltrichlorosilane on the mobility of daphnia magna. 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.

 

Thus based on the above data sources for target chemical 2-Ethoxy-1-naphthoyl Chloride (55150-29-3)  from various experimental studies and predicted studies from QSAR, HSDB, GSBL, HPVIS, Kemikalli, and SIDS dossier it was summarized that the chemical was nontoxic and can be consider to be not classified as toxic as per the CLP classification criteria.