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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 QMRF report has been attached.
Reference:
Composition 1
Qualifier:
according to
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:
no
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (as cited in study report): 4-acetamido-5-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]anthranilic acid, sodium salt
- Molecular formula (if other than submission substance): C16-H18-N4-O10-S3.x-Na
- Molecular weight (if other than submission substance): 566.4984
- SMILES: [Na]_CC(=O)Nc1cc(N)c(C(O)=O)cc1N=Nc1ccc(S(=O)(=O)CCOS(O)(=O)=O)cc1
- InChI: 1S/C16H18N4O10S3.2Na/c1-10(21)18-14-8-13(17)16(32(24,25)26)9-15(14)20-19-11-2-4-12(5-3-11)31(22,23)7-6-30-33(27,28)29;;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
675.47 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Intoxication
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" or "c" or "d" or "e" or "f" )  and "g" )  and "h" )  and ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and "n" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anilines (Acute toxicity) AND Not categorized AND Vinyl Sulfones by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found AND SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic azo by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure AND Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides AND No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Direct Acylation Involving a Leaving group AND Acylation >> Direct Acylation Involving a Leaving group >> Acetates AND No alert found by Protein binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acid moiety OR Amides OR Anilines (Hindered) OR Inorganic Compound OR Salt by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Amide   [-C(=O)-N  or -C(=S)-N] AND Aromatic acid   [-C(=O)-OH] AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic-H AND Azo group   [-N=N-] AND Benzene AND -CH2-  [linear] AND Methyl  [-CH3] AND No alert found by Bioaccumulation - metabolism alerts

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aliphatic acid   [-C(=O)-OH] OR Alkyl substituent on aromatic ring OR Aromatic chloride   [-CL] OR Aromatic ether  [-O-aromatic carbon] OR Aromatic iodide   [-I] OR Aromatic-CH2 OR Aromatic-CH3 OR Carbon with 4 single bonds & no hydrogens OR Fluorine  [-F] OR Ketone   [-C-C(=O)-C-] OR Naphthalene OR Number of fused 6-carbon aromatic rings OR Quaternary amine OR Trifluoromethyl group   [-CF3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Alkali Earth AND Non-Metals by Groups of elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Halogens by Groups of elements

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.71

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.268

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 invertebrate predicted for 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4). Effect concentration i.e EC50 value estimated to be 675.47 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4) is likely to be not toxic to aquatic inveretebreate, 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 invertebrate predicted for 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4). Effect concentration i.e EC50 value estimated to be 675.47 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4) is likely to be not toxic to aquatic inveretebreate, 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 invertebrate predicted for 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4). Effect concentration i.e EC50 value estimated to be 675.47 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4) is likely to be not toxic to aquatic inveretebreate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
675.47 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 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4) towards aquatic invertebrate 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 invertebrate predicted for 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4). Effect concentration i.e EC50 value estimated to be 675.47 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the 2-amino-4-acetamido-5-[(E)-2-(4-{[2-(sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4) is likely to be not toxic to aquatic inveretebreate, hence it can be considered to benot classifiedas per the CLP classification criteria for aquatic environment.

 

The above predicted data of target chemical is supported by the experimental study of structurally similar read across disodium 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate (CAS: 3734-67-6) from the ABITEC study report, suggests that An acute immobilisation test was used to test how a range of concentrations of CAS 3734-67-6 exerts different degrees of toxic effects on the swimming capability of Daphnia magna under otherwise identical test conditions. The test was performed in close resemblance to OECD guideline 202 by ABITEC in Prague. The standardized protocol used to obtain the herein described results was by the testing laboratory referred to asCSN EN ISO 6341. The testing aim was to determine a EC50 after 48 hours of exposure to D. magna. Daphnids were exposed to CAS 3734-67-6 in 50 ml beakers in a volume of 25 ml of liquid solution containing both the chemical and media as specified in OECD 202. The beakers were placed in a temperature controlled room at 20±1 degrees Celsius. TheD. magna(age24) used for the test had been breed at ABITEC. The breeding stock ofD. magnaoriginated from University of Technology in Prague. The animals were exposed to medium (i.e.a beaker containing only medium) and/or the tested chemical during 48 hours (±1 hour). None of the exposed animals immobilization were affected by exposure to only medium. The nominal concentrations used were: 100 mg/L (limit test). There were 5 Daphnia per test vessels and 4 replicates per concentration. The pH in test vessels were 7.7-7.8 mg/L. The positive control/reference substance used in the tested showed an expected result and gave an EC50 that corresponded to previous exposures with this chemical in D. magna. The EC50 was defined as a concentration that immobilizes 50% of the exposed D. magna. Eight percent of immobilization in D. magna after 48 hours of exposure to 100 mg/L of CAS 3734-67-6 was observed. The EC8 was therefore estimated to be 100 mg/L.

Hence from the value it can be considered as "not classifed" as per classfication criteria for aquatic environment.

 

Similar experimental study of another structurally similar read across N,N-dimethylformamide (CAS: 68-12-2) from publication Archives of Environmental Contamination and Toxicology 1983, indicates that the

Short-term toxicity to aquatic invertebrates test was carried tout to study the effect of N,N-dimethylformamide at 21 C , pH 7.9 - 8.3, total hardness: 165 mg/l for 48 hrs. Mortality effect was measured. The lethal concentration LC50 for daphnia magna at 48 hrs is 12350 mg/l. It can be concluded that the N,N-dimethylformamide is not toxic to aquatic environment and applying the weight of evidence approach it can be considered asnot classifiedas per CLP regulation.

 

Thus based on the effect concentrations which is in the range 100.00 mg/l to 1235 mg/l give the conclusion that test substance 2-amino-4-acetamido-5-[(E)-2-(4-{[2 (sulfooxy)ethane]sulfonyl}phenyl)diazen-1-yl]benzoic acid sodium (CAS: 94158-82-4) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to benot classifiedas per the CLP classification criteria.