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Toxicity to microorganisms

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Reference
Endpoint:
toxicity to microorganisms
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.
Qualifier:
according to guideline
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
Specific details on test material used for the study:
- Name of the test material: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- IUPAC name: 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid
- Molecular formula: C10H9NO7S2
- Molecular weight: 319.3131 g/mol
- Substance type: Organic
- Smiles: c1c2cc(c(cc2c(cc1S(=O)(=O)O)O)N)S(=O)(=O)O
- Physical state: Solid (Light grey, to, Off-white) powder
Vehicle:
no
Test organisms (species):
Tetrahymena pyriformis
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Key result
Duration:
48 h
Dose descriptor:
other: IGC50
Effect conc.:
823.09 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Growth
Remarks on result:
other: not toxic

The prediction was based on dataset comprised from the following descriptors: IGC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and "g" )  and "h" )  and ("i" and "j" )  )

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 Non-covalent interaction AND Non-covalent interaction >> DNA intercalation AND Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring Primary Aromatic Amines AND SN1 AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation AND SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Fused-Ring 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 OR Strong binder, OH group by Estrogen Receptor Binding ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 AND AN2 >> Michael-type addition to quinoid structures  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 AN2 AND AN2 >> Michael-type addition to quinoid structures  AND AN2 >> Michael-type addition to quinoid structures  >> Substituted Anilines by Protein binding by OASIS v1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group OR Acylation >> Acylation involving an activated (glucuronidated) carboxamide group >> Carboxylic Acid Amides OR Acylation >> Acylation involving an activated (glucuronidated) ester group OR Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carboxylic Acid Amides OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters  OR AN2 >> Michael-type addition to quinoid structures  >> Carboxylic Acid Amides OR AN2 >> Michael-type addition to quinoid structures  >> Hydroxylated Phenols OR AN2 >> Michael-type addition to quinoid structures  >> Substituted Phenols OR AR OR AR >>  Radical-type addition to imino tautomer of aminoacridines OR AR >>  Radical-type addition to imino tautomer of aminoacridines >> Benzoquinoline and Аcridine derivatives OR No alert found OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aromatic carbonyl compounds OR SN2 OR SN2 >> Nucleophilic substitution at sp3 carbon atom OR SN2 >> Nucleophilic substitution at sp3 carbon atom >> alpha-Activated haloalkanes  OR SN2 >> Nucleophilic substitution on benzilyc carbon atom OR SN2 >> Nucleophilic substitution on benzilyc carbon atom >> alpha-Activated benzyls  OR SN2 >> Ring opening nucleophilic substitution involving arene oxide derivatives and proteins OR SN2 >> Ring opening nucleophilic substitution involving arene oxide derivatives and proteins >> Benzoquinoline and Аcridine derivatives OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  OR SNAr OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds OR SNAr >> Nucleophilic substitution on activated Csp2-atoms in quinolines OR SNAr >> Nucleophilic substitution on activated Csp2-atoms in quinolines >> Benzoquinoline and Аcridine derivatives by Protein binding by OASIS v1.4

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"

Parametric boundary:The target chemical should have a value of log Kow which is >= -2.56

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.36

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 micro-oragnisma predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Growth inhibiton concentration i.e IGC50 value estimated to be 823.09 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) likely to be not toxic to micRo-organism, 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 micro-oragnisma predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Growth inhibiton concentration i.e IGC50 value estimated to be 823.09 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) likely to be not toxic to micRo-organism, 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 micro-oragnisma predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Growth inhibiton concentration i.e IGC50 value estimated to be 823.09 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) likely to be not toxic to micRo-organism, 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 for microorganisms:
823.09 mg/L

Additional information

Following two studies for the target chemical and read across chemical includes predicted data from the OECD QSAR toolbox and experimental data to conclude the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4 ) toxicity extent towards the aquatic invertebrate are 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 micro-oragnisma predicted for 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4). Growth inhibiton concentration i.e IGC50 value estimated to be 823.09 mg/l for Tetrahymena pyriformis for 48 hrs duration. It can be concluded that the 3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4) likely to be not toxic to micRo-organism, 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 study Sulphanilic acid (CAS: 121-57-3) from Chemosphere 1994, suggests that the effective concentration EC0 to bacteria is 10000 mg/l at 24h for Sulphanilic acid. It can be concluded form the value that the Sulphanilic acid is not toxic to the aquatic environment and can be considered as “not classified” as per CLP regulation.

Thus based on the effect concentrations which is in the range 823.09 mg/l to10000 mg/lgive the conclusion that test substance3-amino-5-hydroxynaphthalene-2,7-disulfonic acid (CAS: 90-40-4)was likely to be non-toxic to micro-organism at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.

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