Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate

Short-term toxicity to aquatic invertebrates

Link to relevant study record(s)

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 the QMRAF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Version / remarks:

No data available

Deviations:

not specified

Principles of method if other than guideline:

Prediction was done using the OECD QSAR toolbox version 3.3.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate
- Molecular formula: C40H44N12O10S2.2K
- Molecular weight: 993.174 g/mol
- Smiles notation: [K+].[K+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)N(CCO)CCO)Nc1ccccc1)S(=O)(=O)[O-]
- InChl: 1S/C40H44N12O10S2.2K/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2/b12-11+;;
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Details on sampling:

No data available

Vehicle:

not specified

Details on test solutions:

No data available

Test organisms (species):

Daphnia magna

Details on test organisms:

No data available

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Remarks on exposure duration:

No data available

Post exposure observation period:

No data available

Hardness:

60 mg/L CaCO3

Test temperature:

22 ± 1 ºC

pH:

7.0– 7.3

Dissolved oxygen:

6.8 mg/L to 8.3 mg/L

Salinity:

No data available

Conductivity:

No data available

Nominal and measured concentrations:

No data available

Details on test conditions:

No data available

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

320.936 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

Remarks on result:

other: Non toxic

Details on results:

No data available

Results with reference substance (positive control):

No data available

Reported statistics and error estimates:

No data available

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as C.I. Fluorescent Brightener 28 113 by OECD HPV Chemical Categories

Domain logical expression index: "b"

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

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acid moiety OR Salt OR Triazines, Aromatic by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) OR Radical >> Generation of ROS by glutathione depletion (indirect) >> Haloalkanes Containing Heteroatom OR SN2 OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Alkylphosphates, Alkylthiophosphates and Alkylphosphonates OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Haloalkanes Containing Heteroatom by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion

Domain logical expression index: "h"

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

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "j"

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 >> Carbamates  OR Acylation >> Direct acylation involving a leaving group >> N-Acylated heteroaromatic amines  OR Acylation >> Direct acylation involving a leaving group >> N-Acylsulfonamides  by Protein binding by OASIS v1.3

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "l"

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 Michael addition OR Michael addition >> Quinones and Quinone-type Chemicals OR Michael addition >> Quinones and Quinone-type Chemicals >> Pyranones (and related nitrogen chemicals) by Protein binding by OECD

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aromatic amines by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "o"

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

Domain logical expression index: "p"

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: "q"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.383

Domain logical expression index: "s"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.04

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 320.093 mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl] amino] stilbene-2,2 ' -disulphonateexposed todaphnia magnafor 48 hrs.

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 six closest read across substances, toxicity on daphnia magna predicted for Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl) amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (71230-67-6). The EC50 value was estimated to be 320.093 mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonateexposed todaphnia magnafor 48 hrs.

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 six closest read across substances, toxicity on daphnia magna predicted for Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl) amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (71230-67-6). The EC50 value was estimated to be 320.093 mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonateexposed todaphnia magnafor 48 hrs.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

320.093 mg/L

Additional information

Toxicity of chemical Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl) amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (71230-67-6) on the growth of aquatic life’s have been studied and concluded the nature and classification category on the basis of data obtain from various sources, RA chemicals and also from predicted QSAR reports which support the classification of the target chemical.

In the first predicted weight of evidence study forDipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl) amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (71230-67-6). Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, toxicity on daphnia magna predicted for Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl) amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (71230-67-6). The EC50 value was estimated to be 320.093 mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonateexposed to daphnia magna for 48 hrs.

Similarly in the second weight of evidence study for RA chemical Remazol black B; tetrasodium 4-amino-5-hydroxy-3,6-bis[(4-{[2-(sulfonatooxy)ethyl]sulfonyl}phenyl)diazenyl]naphthalene (17095-24-8) J-check 2017, The short term toxicity to aquatic invertebrates was performed using OECD guideline 202. The experiment was conducted for 48 hrs and effective concentration was determined. After 48 hrs of experiment EC50 value for the short term toxicity to aquatic invertebrates was determined to be >1000 mg/l for Remazol black B. Based on the result, the Remazol black B was considered to be not toxic and can be consider to be not classified as per CLP regulations.

 

Similarly in the third weight of evidence study for RA chemicalDisodium salt 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'- disulphonate(4193-55-9), SIDS report Determination of short term toxicity of Disodium salt 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'- disulphonate on the growth of daphnia magna. Test was performed in static system under the proper temperature and pH conditions as per the guidelines. No immobilization and abnormal behaviour of the Daphnia was observed in the blank control. At 100 mg/l, after 24 h one Daphnia was immobilized in one jar (5 % immobilisation). After 48 h one Daphnia was immobilized in each jar (10 % immobilisation). Therefore, the EC0 value after 24 and 48 h was below 100 mg/l. The EC50 value after 24 and 48 h could not be determined, but was clearly higher than 100 mg/l. Based on the immobilisation of daphnia magna due to the exposure of chemical Disodium salt 4,4'-bis[6-anilino-4-[bis(2hydroxyethyl) - amino] -1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate for 48hrs, the EC0 was <100 mg/l and the EC50 was > 100mg/l.

 

Similarly in the fourth weight of evidence study for RA chemicalC.I. Fluorescent brightening agent 28 (Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl) amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-) (4404-43-7) SIDS report, HPVIS 2017. Short term toxicity of C.I. Fluorescent brightening agent 28 (Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl) amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-) on the growth of daphnia magna. Study was performed for the 24hrs in the static system. Based on the immobilization of daphnia magna due to the exposure of C.I. Fluorescent brightening agent 28, the EC0 was >1000 mg/l.

Thus based on the data available forDipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl) amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (71230-67-6)from various databases, and QSAR toolbox version 3.3,Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl) amino-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulphonate (71230-67-6)was consider to be nontoxic and thus can be consider to be not classified as per the CLP classification criteria.