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Administrative data

Description of key information

(5or8)-aminonaphthalene-2-sulphonic acid is not toxic by oral route. 

Key value for chemical safety assessment

Acute toxicity: via oral route

Link to relevant study records
Reference
Endpoint:
acute toxicity: oral
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data is from QSAR Toolbox 3.4.
Justification for type of information:
Data is from QSAR Toolbox 3.4.
Reference:
Composition 0
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4
GLP compliance:
no
Test type:
other: Estimated data from QSAR
Test material information:
Composition 1
Species:
rat
Strain:
not specified
Sex:
not specified
Details on test animals and environmental conditions:
not specified
Route of administration:
oral: unspecified
Vehicle:
not specified
Details on oral exposure:
No data available
Doses:
No data available
No. of animals per sex per dose:
No data available
Control animals:
not specified
Details on study design:
No data available
Statistics:
No data available
Sex:
not specified
Dose descriptor:
LD50
Effect level:
8 645.741 mg/kg bw
Based on:
test mat.
Remarks on result:
other: 50 % mortality observed
Mortality:
50 % mortality observed
Clinical signs:
No data available
Body weight:
No data available
Gross pathology:
No data available
Other findings:
No data available

The prediction was based on dataset comprised from the following descriptors: LD50
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") and("f" and(not "g")) ) and("h" and(not "i")) ) and "j") and("k" and(not "l")) ) and "m") and("n" and "o") )

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 Aniline AND Aryl AND Fused carbocyclic aromatic AND Naphtalene AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "c"

Referential boundary:The target chemical should be classified as Aniline AND Fused carbocyclic aromatic AND Naphtalene AND Overlapping groups AND Sulfonic acid by Organic Functional groups (nested)

Domain logical expression index: "d"

Referential boundary:The target chemical should be classified as Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Hydroxy, sulfur attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Suflur {v+4} or {v+6} AND Sulfinic acid [-S(=O)OH] AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "e"

Referential boundary:The target chemical should be classified as Amine AND Aromatic compound AND Primary amine AND Primary aromatic amine AND Sulfonic acid AND Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "f"

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: "g"

Referential boundary:The target chemical should be classified as AN2 OR AN2 >>  Michael-type addition, quinoid structures OR AN2 >>  Michael-type addition, quinoid structures >> Quinones and Trihydroxybenzenes OR AN2 >> Nucleophilic addition reaction with cycloisomerization OR AN2 >> Nucleophilic addition reaction with cycloisomerization >> Hydrazine Derivatives OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR No alert found OR Non-covalent interaction >> DNA intercalation >> Amino Anthraquinones OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide and Aminoalkylamine Side Chain OR Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR Non-covalent interaction >> DNA intercalation >> Quinolone Derivatives OR Non-covalent interaction >> DNA intercalation >> Quinones and Trihydroxybenzenes OR Non-specific OR Non-specific >> Incorporation into DNA/RNA, due to structural analogy with  nucleoside bases    OR Non-specific >> Incorporation into DNA/RNA, due to structural analogy with  nucleoside bases    >> Specific Imine and Thione Derivatives OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR Radical >> Radical mechanism via ROS formation (indirect) >> Amino Anthraquinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroaniline Derivatives OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitroarenes with Other Active Groups OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitrobiphenyls and Bridged Nitrobiphenyls OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR Radical >> Radical mechanism via ROS formation (indirect) >> p-Aminobiphenyl Analogs OR Radical >> Radical mechanism via ROS formation (indirect) >> Polynitroarenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Quinones and Trihydroxybenzenes OR Radical >> Radical mechanism via ROS formation (indirect) >> Single-Ring Substituted Primary Aromatic Amines OR Radical >> Radical mechanism via ROS formation (indirect) >> Specific Imine and Thione Derivatives OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation OR SN1 >> Nucleophilic attack after diazonium or carbenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones OR SN1 >> Nucleophilic attack after nitrenium ion formation OR SN1 >> Nucleophilic attack after nitrenium ion formation >> p-Aminobiphenyl Analogs OR SN1 >> Nucleophilic attack after nitrenium ion formation >> Single-Ring Substituted Primary Aromatic Amines OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroaniline Derivatives OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitroarenes with Other Active Groups OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrobiphenyls and Bridged Nitrobiphenyls OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitrophenols, Nitrophenyl Ethers and Nitrobenzoic Acids OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Polynitroarenes OR SN1 >> Nucleophilic substitution on diazonium ion OR SN1 >> Nucleophilic substitution on diazonium ion >> Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation OR SN2 >> Alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Direct nucleophilic attack on diazonium cation OR SN2 >> Direct nucleophilic attack on diazonium cation >> Hydrazine Derivatives OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives OR SN2 >> SN2 at sp3-carbon atom OR SN2 >> SN2 at sp3-carbon atom >> Alpha-Haloethers OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 OR SN2 >> SN2 attack on activated carbon Csp3 or Csp2 >> Nitroarenes with Other Active Groups by DNA binding by OASIS v.1.4

Domain logical expression index: "h"

Referential boundary:The target chemical should be classified as Strong binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary:The target chemical should be classified as Non binder, impaired OH or NH2 group OR Strong binder, OH group OR Weak binder, NH2 group by Estrogen Receptor Binding

Domain logical expression index: "j"

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

Domain logical expression index: "k"

Referential boundary:The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O AND Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "l"

Referential boundary:The target chemical should be classified as Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "m"

Similarity boundary:Target: Nc1cccc2cc(S(O)(=O)=O)ccc12
Threshold=80%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= -0.369

Interpretation of results:
other: not classified
Conclusions:
Estimated LD50 was considered to be 8645.7 mg/kg bw when rats were treated with (5or8)-aminonaphthalene-2-sulphonic acid orally.
Executive summary:

Acute oral toxicity was estimated by using QSAR Toolbox 3.4 in rats treeated wtih (5or8)-aminonaphthalene-2-sulphonic acid orally. 50 % mortality was obtained at 8645.7 mg/kg bw. Therefore, estimated LD50 was considered to be 8645.7 mg/kg bw when rats were treated with (5or8)-aminonaphthalene-2-sulphonic acid orally.

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed
Dose descriptor:
LD50
8 645.7 mg/kg bw
Quality of whole database:
Data is Klimisch 2 and from QSAR Toolbox 3.4

Acute toxicity: via inhalation route

Endpoint conclusion
Endpoint conclusion:
no study available

Acute toxicity: via dermal route

Endpoint conclusion
Endpoint conclusion:
no study available

Additional information

Acute oral toxicity:

Data available for target (5or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) and its read across 1-Naphthalenesulfonic acid, 5-amino- (CAS no 84-89-9), Naphthalene­1, 3­disulfonic acid, 6­amino­ (CAS no 118-33-2) and 2-Naphthalenesulfonic acid, 5-amino- (CAS no 19-79-9) for acute oral toxicity are summarized as below 

Based on the prediction done by using QSAR Toolbox 3.4 (2016), acute oral toxicity was estimated in rats by using (5or8)-aminonaphthalene-2-sulphonic acid orally. 50 % mortality was obtained at 8645.7 mg/kg bw. Therefore, estimated LD50 was considered to be 8645.7 mg/kg bw when rats were treated with (5or8)-aminonaphthalene-2-sulphonic acid orally.

Based on the prediction done by Danish (Q) SAR Database, rats treated with ((5or8)-aminonaphthalene-2-sulphonic acid in the concentration of 3700 mg/kg bw orally. 50 % mortality observed in rats. Therefore, estimated LD50 was considered to be 3700 mg/kg bw when rats were treated with ((5or8)-aminonaphthalene-2-sulphonic acid orally.

In a RTECS database (2016) for read across, acute oral toxicity was given in rats and mice treated with 1-Naphthalenesulfonic acid, 5-amino- in the concentration of 5000 mg/kg bw orally. No mortality observed in rats and mice. Therefore, LD50 was considered to be > 5000 mg/kg bw when rats and mice were treated with 1-Naphthalenesulfonic acid, 5-amino- orally.

In a RTECS database (2016) for read across, acute oral toxicity was given in rats treated with Naphthalene­1, 3­disulfonic acid, 6­amino­ in the concentration of 2000 mg/kg bw orally. 50 % mortality observed in rats. Therefore, LD50 was considered to be 2000 mg/kg bw when rats were treated with 1-Naphthalenesulfonic acid, 5-amino- orally.

In a RTECS database (2016) for read across, acute oral toxicity was given in rats treated with 2-Naphthalenesulfonic acid, 5-amino- in the concentration of 14200 mg/kg bw orally. 50 % mortality observed in rats. Therefore, LD50 was considered to be 14200 mg/kg bw when rats were treated with 2-Naphthalenesulfonic acid, 5-amino- orally.

Thus, based on weight of evidence for target (5or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) and its read across 1-Naphthalenesulfonic acid, 5-amino- (CAS no 84-89-9), Naphthalene­1, 3­disulfonic acid, 6­amino­ (CAS no 118-33-2) and 2-Naphthalenesulfonic acid, 5-amino- (CAS no 19-79-9) is likely to be non hazardous by oral route.

Justification for selection of acute toxicity – oral endpoint
estimated LD50 was considered to be 8645.7 mg/kg bw when rats were treated with (5or8)-aminonaphthalene-2-sulphonic acid orally.

Justification for classification or non-classification

Based on weight of evidence for target (5or8)-aminonaphthalene-2-sulphonic acid (CAS no 51548-48-2) and its read across 1-Naphthalenesulfonic acid, 5-amino- (CAS no 84-89-9), Naphthalene­1, 3­disulfonic acid, 6­amino­ (CAS no 118-33-2) and 2-Naphthalenesulfonic acid, 5-amino- (CAS no 19-79-9) is likely to be non hazardous by oral route.