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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 0
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:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name of test material (IUPAC name): trisodium 2-[(E)-2-(3-methyl-5-oxo-1-{4-[2-(sulfonatooxy)ethanesulfonyl]phenyl}-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]naphthalene-1,5-disulfonate
- Molecular formula: C22H17N4Na3O13S4
- Molecular weight: 742.6253 g/mol
-InChl:1S/C22H20N4O13S4.3Na/c1-13-20(22(27)26(25-13)14-5-7-15(8-6-14)40(28,29)12-11-39-43(36,37)38)24-23-18-10-9-16-17(21(18)42(33,34)35)3-2-4-19(16)41(30,31)32;;;/h2-10,20H,11-12H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/b24-23+;;;
- Substance type: Organic
- Physical State: Solid
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.:
658.105 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 7 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 ("i" and ( not "j") )  )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Naphthalene sulfonic acids, condensates by OECD HPV Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Vinyl Sulfones by US-EPA New Chemical Categories

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN1 OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Aromatic azo OR SN1 >> Nitrenium Ion formation >> Unsaturated heterocyclic azo by DNA binding by OECD ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Schiff base formation OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives OR Schiff base formation >> Pyrazolones and Pyrazolidinones derivatives >> Pyrazolones and Pyrazolidinones  by Protein binding by OASIS v1.3 ONLY

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct Acylation Involving a Leaving group OR Acylation >> Direct Acylation Involving a Leaving group >> Acetates OR SN2 OR SN2 >> SN2 reaction at sp3 carbon atom OR SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl diazo by Protein binding by OECD ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3

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 OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered Lactones 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 AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR AN2 >> Shiff base formation for aldehydes OR AN2 >> Shiff base formation for aldehydes >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Coumarins OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Non-covalent interaction >> DNA intercalation >> Quinones 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 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) OR Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins 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) >> Quinones OR Radical >> Radical mechanism via ROS formation (indirect) >> Specific Imine and Thione Derivatives OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Alpha-Haloethers OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters 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 substitution on diazonium ions OR SN1 >> Nucleophilic substitution on diazonium ions >> Specific Imine and Thione Derivatives OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Acylation involving a leaving group  OR SN2 >> Acylation involving a leaving group  >> Geminal Polyhaloalkane Derivatives 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, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Coumarins OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes 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 >> Specific Acetate Esters 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.1.3

Domain logical expression index: "h"

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: "i"

Referential boundary: The target chemical should be classified as Acid moiety AND Amides AND Hydrazines AND Salt by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Carbonyl Ureas OR Esters by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acid moiety AND Amides AND Hydrazines AND Salt by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Haloimides by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -4.44

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.77

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 to aquatic invertebrate was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 658.105 mg/l for Daphnia magna for 48 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic invertebrate.
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 to aquatic invertebrate was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 658.105 mg/l for Daphnia magna for 48 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic invertebrate.

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 to aquatic invertebrate was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 658.105 mg/l for Daphnia magna for 48 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic invertebrate.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
658.105 mg/L

Additional information

Following three studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) 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 to aquatic invertebrate was predicted trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9). EC50 intoxication value was estimated to be 658.105 mg/l for Daphnia magna for 48 hrs duration. It was concluded that trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic invertebrate.

The above predicted data of target chemical is supported by the experimental study of structurally similar read across

disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonatE(CAS: 2783 -94 -0) from the ABITEC Lab report 2016, suggests that theDetermination of the inhibition of the mobility of daphnids was carried out with the substancedisodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonateaccording to OECD Guideline 202.

The test substance was tested at the concentration 100 mg/L. 0% Daphnia were immobilised at the end of the test.

The median effective concentration (EC50) for the test substance,disodium 6-hydroxy-5-[(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate, in Daphnia magna was determined to be > 100 mg/L for immobilisation effects.

This value indicates that the substance is not likely to be hazardous to aquatic invertebrates as per the CLP criteria.

Another supporting experimental study for the structurally similar read across ε-caprolactam (CAS: 105-60-2) from the publication Chemosphere 1997, also suggests that the Short term toxicity to aquatic invertebrate test was carried for ε-caprolactam to study the effects on aquatic invertebrate. The Effective concentration to 50% of Daphnia magna when exposed to ε-caprolactam for 48 h is 2430 mg/L . It can be concluded from the Intoxication value that the ε-caprolactam is not toxic to the aquatic invertebrate and can be considered as “not classified” as per the classification criteria for aquatic environment.

 

Thus based on the effect concentrations which is in the range >100 mg/l to 2430 mg/l give the conclusion that test substance trisodium 2-{[3-methyl-5-oxo-1-(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)-4,5-dihydro-1H-pyrazol-4-...(CAS: 20298-05-9) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and can be considered to be “not classified” as per the CLP classification criteria.