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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.3.4 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 3.4 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: 5-acetamido-2-aminobenzenesulphonic acid
- IUPAC name: 2-amino-5-acetamidobenzene-1-sulfonic acid
- Molecular formula: C8H10N2O4S
- Molecular weight: 230.243 g/mole
- Smiles :O=C(Nc1ccc(N)c(S(=O)(=O)O)c1)C
- Inchl: 1S/C8H10N2O4S/c1-5(11)10-6-2-3-7(9)8(4-6)15(12,13)14/h2-4H,9H2,1H3,(H,10,11)(H,12,13,14)
- Substance type: Organic
- Physical state: Solid crystal powder (white to yellowish grey)
Analytical monitoring:
no
Vehicle:
no
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
107.67 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility
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 7 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after nitrenium ion formation AND SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines by DNA binding by OASIS v.1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as 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 >> Acylation involving an activated (glucuronidated) carboxamide group AND Acylation >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amides AND Acylation >> Direct acylation involving a leaving group AND Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides AND Acylation >> Ester aminolysis AND Acylation >> Ester aminolysis >> Amides AND AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Carboxylic Acid Amides AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

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 by Protein binding by OECD

Domain logical expression index: "f"

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: "g"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Acyl halides (Genotox) OR Aliphatic halogens (Genotox) OR alpha,beta-unsaturated carbonyls (Genotox) OR Aromatic diazo (Genotox) OR Aromatic N-acyl amine (Genotox) OR Azide and triazene groups (Genotox) OR Benzenesulfonic ethers, methylation (Nongenotox) OR Dicarboximide (Nongenotox) OR Halogenated benzene (Nongenotox) OR Hydrazine (Genotox) OR Imidazole, benzimidazole (Nongenotox) OR Nitro-aromatic (Genotox) OR N-methylol derivatives (Genotox) OR Polycyclic Aromatic Hydrocarbons (Genotox) OR Primary aromatic amine,hydroxyl amine and its derived esters (Genotox) OR Quinones (Genotox) OR Structural alert for genotoxic carcinogenicity OR Structural alert for nongenotoxic carcinogenicity OR Structural alerts for both genotoxic and nongenotoxic carcinogenicity OR Substituted n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "i"

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

Domain logical expression index: "j"

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

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Similarity boundary:Target: CC(=O)Nc1ccc(N)c(S(O)(=O)=O)c1
Threshold=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "m"

Similarity boundary:Target: CC(=O)Nc1ccc(N)c(S(O)(=O)=O)c1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Stable form by Tautomers unstable

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Conjugated keto(scy) - 1,5-H shift OR Conjugated ketoamine(scy) - 1,5-H shift by Tautomers unstable

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ring opening acylation OR Acylation >> Ring opening acylation >> beta-Lactams  OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.46

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.53

Conclusions:
Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amo-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, 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 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, 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 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
107.67 mg/L

Additional information

Following studies includes predicted data and experimental data of target chemical and stucturally similar read across to conclude the

2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) toxicity towards aquatic invertebrate is summarized as below:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate was predicted 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6). Effect concentration i.e EC50 value was estimated to be 107.67 mg/l for Daphnia magna for 48 hrs duration. It was concluded that the 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not Classified” as per the CLP classification criteria for aquatic environment.

The above predicted data is supported by the experimental syudy of stucturally similar read across 4-aminobenzenesulfonic acid (CAS: 121 -57 -3) from chemosphere 1994, suggests that the Short term toxicity test was carried out for 48 h to study the effects of 4-aminobenzenesulfonic acid on aquatic invertebrate. The effective concentration EC50 to 50% of Daphnia magna for Sulfanilic acid in 24 hrs is 109.13 mg/l. It can be concluded that the Sulfanilic acid is not toxic to the aquatic environment and can be considered as per CLP regulation.

Similar study of anotherstucturally similar read across N,N'-ethylenebis[N-acetylacetamide](CAS: 10543-57-4) from the U.S. Environmental Protection Agency 1992 indicates that the Short-term toxicity to aquatic invertebrates test was carried out under static condition to study the effects of N,N'-ethylenebis[N-acetylacetamide on aquatic invertebrate.

The Effective concentration EC50 to 50% of5 Daphnia magna at 48 hr is1000 mg/l. It can be concluded that the N,N'-ethylenebis[N-acetylacetamide] is not toxic to the aquatic invertebrate.

Thus based on the effect concentrations which is in the range 107.67 mg/l to 1000 mg/Lgive the conclusion that test substance 2-amino-5-acetamidobenzene-1-sulfonic acid (CAS: 96-78-6) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying the weight of evidence approach it can be considered to benot classifiedas per the CLP classification criteria.