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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:
QMRF report has been attached.
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Estimated data
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.3
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- IUPAC name: Anisoyl chloride
- Common name: 4-Methoxybenzoyl Chloride
- Molecuar formula: C8H7ClO2
- Molecular weight: 170.5943 mg/l
- Smiles: c1(ccc(cc1)OC)C(=O)Cl
- Inchl: 1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Details on test organisms:
- Comon name: Water flea
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
174-178 mg/L as CaC02
Test temperature:
19 °C
pH:
6.7 - 7.7
Dissolved oxygen:
7.9 - 8.0 mg/L
Reference substance (positive control):
not specified
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
150.231 mg/L
Nominal / measured:
estimated
Conc. based on:
not specified
Basis for effect:
other: Intoxication
Remarks on result:
other: Other details not known

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 ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

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 Acyl halide OR Aryl OR Ether OR Overlapping groups by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acyl halide OR Aryl OR Ether 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 Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Pyrazoles/Pyrroles by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aromatic ether  [-O-aromatic carbon] AND Aromatic-H AND Benzene AND Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.0468

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.27

Validity criteria fulfilled:
not specified
Conclusions:
Based on the intoxication of test organism the EC50 value was estimated to be 150.23 mg/l whenAnisoyl chloride (4-Methoxybenzoyl Chloride) exposed to daphnia magna for 48 hrs.      
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 forAnisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2). Based on the intoxication of test organism the EC50 value was estimated to be 150.23 mg/l when Anisoyl chloride (4-Methoxybenzoyl Chloride) exposed to daphnia magna for 48 hrs.       

Based on this value it can be concluded that the substance Anisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2)is considered to be not toxic to aquatic environment and not classified 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 forAnisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2). Based on the intoxication of test organism the EC50 value was estimated to be 150.23 mg/l when Anisoyl chloride (4-Methoxybenzoyl Chloride) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance Anisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2)is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.      

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
150.23 mg/L

Additional information

Based on the various predicted data for the target chemical and experimental data for structurally and functionally similar read across chemicals study have been reviewed to determine the toxic nature of target chemical Anisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2) on the mobility of aquatic invertebrates. The studies are as mentioned below:  

 

In the first study for the target chemical (100-07-2) 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 Anisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2). Based on the intoxication of test organism the EC50 value was estimated to be 150.23 mg/l when Anisoyl chloride (4-Methoxybenzoyl Chloride) exposed to daphnia magna for 48 hrs. Based on this value it can be concluded that the substance Anisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2) is considered to be not toxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.      

 

Similarly in the second weight of evidence study for the Anisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2) prediction done by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program, the LC 50 value for short term toxicity to aquatic invertebrates was predicted. On the basis of this programe, the LC 50 value for short term toxicity to aquatic invertebrates was predicted to be 206.46 mg/l for Anisoyl chloride (4-Methoxybenzoyl Chloride) in 48 hrs. Based on this value it can be concluded that the substance Anisoyl chloride (4-Methoxybenzoyl Chloride) is considered to be not toxic to aquatic environment and cannot be classified as per the criteria mentioned in CLP regulation.

 

First predicted study was supported by the second experimental weight of evidence study for the read across chemical 4-methoxyphenylacetic acid (104-01-8) from ABITEC report. Determination of the inhibition of the mobility of Daphnids was carried out with the substance 4-methoxyphenylacetic acid according 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 prepared 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 nonlinear 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 acid does not exhibit short term toxicity to aquatic invertebrate (Daphnia Magna).

 

The fourth study used for 123.11-5 from the authoritative database (j-check, 2017), aim of this study was to evaluate the effect of chemical anisaldehyde after the incubation for 48 hrs with the daphnia species. Test conducted according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test) under the static system. After the exposure, effect concentration at which 50 % immobility was observed was determine. After the exposure of chemical anisaldehyde with the test organism daphnia species for the 48 hrs, the EC50 was determine to be 45 mg/l. Based on the EC50 chemical was consider as toxic and classified in aquatic chronic category 3, but as the chemical anisaldehyde was readily biodegradable in water thus on that criteria chemical was concluded as nontoxic and not classified as per the CLP classification criteria.

 

Similarly in the fifth weight of evidence study for another read across chemical (98-88-4) from authoritative databases (HSDB, Envichem, GSBL and HPVIS) supported the nature of chemical. 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 poulations 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. 

 

Based on the predicted data for the target chemical (from OECD QSAR 2018 and EPIsuite) and for the read across chemical from experimental lab reports (ABITEC reports and HSDB, Envichem, GSBL and HPVIS database), it can be concluded that the substance Anisoyl chloride (4-Methoxybenzoyl Chloride) (100 -07 -2) is considered to be not toxic to aquatic environment (aquatic invertebrates) and cannot be classified as toxic as per the criteria mentioned in CLP regulation.