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Description of key information

1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt is non 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:
QSAR prediction: migrated from IUCLID 5.6
Qualifier:
equivalent or similar to guideline
Guideline:
other: as below
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4
GLP compliance:
not specified
Test type:
other: No data
Limit test:
no
Species:
rat
Strain:
not specified
Sex:
not specified
Details on test animals or test system and environmental conditions:
No data avaialble
Route of administration:
other: Oral
Vehicle:
not specified
Details on oral exposure:
No data avaialble
Doses:
No data avaialble
No. of animals per sex per dose:
No data avaialble
Control animals:
not specified
Details on study design:
No data avaialble
Statistics:
No data avaialble
Preliminary study:
No data avaialble
Sex:
not specified
Dose descriptor:
LD50
Effect level:
6 610.222 mg/kg bw
Based on:
test mat.
Remarks on result:
other: 50 % mortality observed
Mortality:
No data avaialble
Clinical signs:
No data avaialble
Body weight:
No data avaialble
Gross pathology:
No data avaialble





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" or "f" or "g" )  and ("h" and ( not "i") )  )  and "j" )  and "k" )  and "l" )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and "r" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Moderate reactive AND Moderate reactive >> Activated 1,3,5-triazine derivatives AND Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Aromatic phenylureas by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Moderate reactive AND Moderate reactive >> Activated 1,3,5-triazine derivatives by DPRA Cysteine peptide depletion

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High reactive AND High reactive >> Activated 1,3,5-triazine derivatives by DPRA Lysine peptide depletion

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> Michael addition on polarised Alkenes AND Michael addition >> Michael addition on polarised Alkenes >> Polarised Alkenes - sulfones  AND SNAr AND SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds AND SNAr >> Nucleophilic aromatic substitution on activated aryl and heteroaryl compounds >> Activated aryl and heteroaryl compounds by Protein binding by OASIS v1.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> Polarised Alkenes AND Michael addition >> Polarised Alkenes >> Polarised alkene - sulfinyl AND Michael addition >> Polarised Alkenes >> Polarised alkene - sulfone AND SNAr AND SNAr >> Nucleophilic aromatic substitution AND SNAr >> Nucleophilic aromatic substitution >> Halo-triazines by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Highly reactive (GSH) AND Highly reactive (GSH) >> Phenyl vinyl sulfone (MA) by Protein binding potency

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "i"

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 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation 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 >> Quinones and Trihydroxybenzenes OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) 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) >> Quinones and Trihydroxybenzenes OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >> Amino Anthraquinones 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 >> 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 by DNA binding by OASIS v.1.4

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (extension) ONLY

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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 AND Group 17 - Halogens Cl AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Group 17 - Halogens F by Chemical elements

Domain logical expression index: "o"

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

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Hydroxyazo form - 1,5-H shift by Tautomers unstable

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.408

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is <= 1.93

Interpretation of results:
not classified
Remarks:
Migrated information Criteria used for interpretation of results: EU
Conclusions:
Estimated LD50 was considered to be 6610.221679687 mg/kg bw when rats were treated with 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt orally.
Executive summary:

Acute oral toxicity was estimated by using prediction done by QSAR Toolbox 3.4 in rats by using 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt in the concentration of 6610.221679687mg/kg bw orally. 50% mortality was observed in treated rats. Therefore, estimated LD50 was considered to be 6610.221679687 mg/kg bw when rats were treated with 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt orally. 

Endpoint conclusion
Endpoint conclusion:
no adverse effect observed
Dose descriptor:
LD50
Value:
6 610.222 mg/kg bw
Quality of whole database:
Data is Klimish 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:

Based on the data available for target 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt (CAS no 94158-80-2) and its read across 2,7-Naphthalenedisulfonic acid, 5-(3,5-dichloro-s-triazinylamino) -4-hydroxy-3-phenylazo- (CAS no 6522-86-7), 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- (CAS no 13324-20-4), 1,5-Naphthalenedisulfonicacid, 2-(6-(4,6-dichlorostriazinyl) methylamino-1-hydroxy-3-sulfonaphthylazo)-) (CAS no 73816-75-8) and 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- (CAS no 73826-58-1)for acute oral toxicity are summarized as below 

Based on the prediction done by QSAR Toolbox 3.4 (2016), acute oral toxicity was estimated in rats by using 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt in the concentration of 6610.221679687mg/kg bw orally. 50% mortality was observed in treated rats. Therefore, estimated LD50 was considered to be 6610.221679687 mg/kg bw when rats were treated with 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt orally. 

In a study given by registry of toxic effect of chemical substance database (2016) for read across, acute oral toxicity was evaluated in rats by using 2,7-Naphthalenedisulfonic acid, 5-(3,5-dichloro-s-triazinylamino) -4-hydroxy-3-phenylazo- in the concentration of 7460 mg/kg bw. 50 % mortality observed in treated rat. Therefore, LD50 was considered to be7460 mg/kg bw when rats were treated with 2,7-Naphthalenedisulfonic acid, 5-(3,5-dichloro-s-triazinylamino) -4-hydroxy-3-phenylazo- orally.

In a study given by registry of toxic effect of chemical substance database (2016) for read across, acute oral toxicity was evaluated in rats by using 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- in the concentration of 7460 mg/kg bw. 50 % mortality observed in treated rat. Therefore, LD50 was considered to be 7460 mg/kg bw when rats were treated with 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- orally.

In a study given by registry of toxic effect of chemical substance database (2016) for read across, acute oral toxicity was evaluated in rats by using 1,5-Naphthalenedisulfonicacid, 2-(6-(4,6-dichlorostriazinyl) methylamino-1-hydroxy-3-sulfonaphthylazo)-) in the concentration of 8500 mg/kg bw. 50 % mortality observed in treated rat. Therefore, LD50 was considered to be 8500 mg/kg bw when rats were treated with 1,5-Naphthalenedisulfonicacid, 2-(6-(4,6-dichlorostriazinyl) methylamino-1-hydroxy-3-sulfonaphthylazo)-) orally.

In a study given by registry of toxic effect of chemical substance database (2016) for read across, acute oral toxicity was evaluated in rats by using 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- in the concentration of 9120 mg/kg bw. 50 % mortality observed in treated rat. Therefore, LD50 was considered to be 9120 mg/kg bw when rats were treated with 2,7-Naphthalenedisulfonic acid, 4-( 4,6-dichloro-s-triazin-2-yl-amino) -5-hydroxy-6-( 2-hydroxy-5-nitrophenylazo- orally.

Thus, based on weight of evidence for target 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt (CAS no 94158-80-2) and its read across 2,7-Naphthalenedisulfonic acid, 5-(3,5-dichloro-s-triazinylamino) -4-hydroxy-3-phenylazo- (CAS no 6522-86-7), 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- (CAS no 13324-20-4), 1,5-Naphthalenedisulfonicacid, 2-(6-(4,6-dichlorostriazinyl) methylamino-1-hydroxy-3-sulfonaphthylazo)-) (CAS no 73816-75-8) and 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- (CAS no 73826-58-1) for acute oral toxicity is likely to be non hazardous as per the CPL criteria of classification.

Justification for selection of acute toxicity – oral endpoint

Estimated LD50 was considered to be 6610.221679687 mg/kg bw when rats were treated with 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt orally.  

Justification for classification or non-classification

Based on weight of evidence for target 1,3,6-naphthalenetrisulfonic acid, 7-[[2 [(aminocarbonyl)amino]-4-[[4-chloro-6-[[4-(ethenylsulfonyl)phenyl]amino]-1,3,5-triazin-2-yl]amino]phenyl]azo]-, sodium salt (CAS no 94158-80-2) and its read across 2,7-Naphthalenedisulfonic acid, 5-(3,5-dichloro-s-triazinylamino) -4-hydroxy-3-phenylazo- (CAS no 6522-86-7), 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- (CAS no 13324-20-4), 1,5-Naphthalenedisulfonicacid, 2-(6-(4,6-dichlorostriazinyl) methylamino-1-hydroxy-3-sulfonaphthylazo)-) (CAS no 73816-75-8) and 2-Anthracenesulfonic acid, 1-amino-4-(-3((4,6-dichlorostriazin-2-yl) amino)-4-sulfoanilino)-9,10-dihydro-9,10-dioxo- (CAS no 73826-58-1) for acute oral toxicity is likely to be non hazardous as per the CPL criteria of classification.