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

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

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 QMRF 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):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Details on test organisms:

No data available

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Remarks on exposure duration:

No data available

Post exposure observation period:

No data available

Hardness:

No data available

Test temperature:

20.5 - 21°C

pH:

7.6

Dissolved oxygen:

No data available

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:

72 h

Dose descriptor:

EC50

Effect conc.:

102.641 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

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 "l" )  and "m" )  and ("n" and "o" )  )

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 SN2 OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and related after cyclization OR SN2 >> Alkylation, direct acting epoxides and related after cyclization >> Nitrogen Mustards by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

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: "h"

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

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 SN1 OR SN1 >> Carbenium ion formation (enzymatic) OR SN1 >> Carbenium ion formation (enzymatic) >> Carbenium ion by Protein binding by OASIS v1.3

Domain logical expression index: "k"

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

Domain logical expression index: "l"

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

Domain logical expression index: "m"

Similarity boundary:Target: OCCN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O{-}.K{+})c(S(=O)(=O)O{-}.K{+})c2)n1
Threshold=50%,
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 >= -0.113

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.37

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 102.640mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene- 2,2'-disulphonate exposed to Desmodesmus subspicatus for 72hrs.

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 Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was 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 102.640mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene- 2,2'-disulphonate exposed to Desmodesmus subspicatus for 72hrs.

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 Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was 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 102.640mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene- 2,2'-disulphonate exposed to Desmodesmus subspicatus for 72hrs.

Key value for chemical safety assessment

EC50 for freshwater algae:

102.64 mg/L

Additional information

Toxicity of chemicalDipotassium 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 Desmodesmus subspicatus (previous name: Scenedesmus subspicatus) was 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 102.640mg/l when Dipotassium 4,4'-bis[6-anilino-4-[bis(2-hydroxyethyl)amino-1,3,5-triazin-2-yl]amino]stilbene- 2,2'-disulphonate exposed to Desmodesmus subspicatus for 72hrs.

Similarly in the second weight of evidence study for RA chemical Hydrogen [4-[4-(diethylamino)-2',4'- disulphonatobenzhydrylidene] cyclohexa- 2,5-dien-1-ylidene] diethylammonium, sodium salt, (CAS No.129-17-9), UERL report 2015. The effect of test item Hydrogen [4-[4-(diethylamino)-2',4'- disulphonatobenzhydrylidene] cyclohexa- 2,5-dien-1-ylidene] diethylammonium, sodium salt, (CAS No.129-17-9) was studied on the growth of fresh water green alga Chlorella vulgaris.The study was conducted following OECD guideline 201- Alga growth inhibition test. The test concentration chosen for the study were 6.25 mg/l, 12.5 mg/l, 25 mg/l, 50 mg/l, 100 mg/l and 200 mg/l. The test concentrations were prepared using stock solution of the test item using mineral media. The green alga was exposed to the test concentration for a period of 72 hours to observe average specific growth rate and % growth inhibition under the effect of the test item. EC50 calculated graphically through probit analysis was observed to be 123.386 mg/L. Thus, based on this value, it can be concluded that the test chemical can be considered as non-toxic to aquatic organisms and thus cannot be classified as hazardous as per the CLP criteria.

 

Similarly in the third weight of evidence study for RA chemical Disodium 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), HPVIS report, Evaluations of the effect of Disodium 4,4-bis[6-anilino-[4-[bis2-hydroxyethylamino]-1,3,5-triazin-2-yl]amino]stilbene-2,2-disulphonate on the growth of Pseudokirchnerella subcapitata. Test was performed according to the standard OECD guidelines in the static system for total 72hrs. After the 72hrs of exposure at the test concentration of 100 mg/l a slight inhibition of algae growth (18.4 % for biomass, 5.3 % for growth rate) was observed. Therefore, the NOEC and EC0 was determined to be below 100 mg/l, the EC50 was > 100 mg/l. Based on the inhibition of growth rate and the biomass of green algae Pseudokirchnerella subcapitata by the contact with chemical Disodium 4,4-bis[6-anilino-[4-[bis2-hydroxyethylamino]-1,3,5-triazin-2-yl]amino]stilbene-2,2-disulphonate for 72hrs, the EC50 was > 100 mg/l. Thus the chemical was consider to nontoxic and cannot be consider to be classified as toxic as per the CLP classification criteria.

 

Similarly in the fourth weight of evidence study for RA chemical Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl) amino]-1, 3,5 -triazin-2-yl]amino]-,tetrasodium salt (16470-24-9), HPVIS databases, 2017. Evaluations of the effect of Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl) amino]-1, 3,5 -triazin-2-yl]amino]-,tetrasodium salt on the growth of Scenedesmus subspicatus. Test was performed according to the standard OECD guidelines in the static system for total 72hrs. Based on the growth rate inhibition of Scenedesmus subspicatus by the chemical exposure Benzenesulfonic acid, 2,2'-(1,2-ethenediyl) bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-,tetrasodium salt for 96hrs, the EC50 was > 1000 mg/l, NOEC was 500mg/l and the LOEC was 1000 mg/l. Thus the chemical was consider to nontoxic and cannot be consider to be classified as toxic as per the CLP classification criteria.

 

Thus based on the data available 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) 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.