Disodium 4,4'-[[2,4-dihydroxy-5-(hydroxymethyl)-1,3-phenylene]bis(azo)]bisnaphthalene-1-sulphonate

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:

key study

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:

The prediction is done using QSAR Toolbox version 3.3 and the supporting QMRF has been attached.

Principles of method if other than guideline:

The prediction is done using QSAR Toolbox version 3.3

GLP compliance:

no

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Daphnia magna

Test type:

static

Water media type:

freshwater

Total exposure duration:

48 h

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

LC50

Effect conc.:

145.223 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mortality

The prediction was based on dataset comprised from the following descriptors: LC50
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" )  )

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 No alert found by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Non binder, MW>500 by Estrogen Receptor Binding

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acid moiety AND Benzyl Alcohols AND Phenols, Poly AND Salt by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Aromatic Carbon [C] AND Azo [-N=N-] AND Hydroxy, aliphatic attach [-OH] AND Hydroxy, aromatic attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] AND Suflur {v+4} or {v+6} AND Sulfonate, aromatic attach [-SO2-O] by Organic functional groups (US EPA)

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as 1,2-Oxaza compounds [N-C-O-] OR 2,2-bis-(alkoxy)-1-alkanol [COC(C(OH))OC]  OR 2,3,3-Trialkoxy alcohol derivative [HOCC(-O-)C(-O-)(-O-)] OR Acetylenic Carbon [#C] OR Acid, aliphatic attach [-COOH] OR Acid, aromatic attach [-COOH] OR Aldehyde, aromatic attach [-CHO] OR Aliphatic Carbon [C] OR Aliphatic Carbon [-CH3] OR Aliphatic Carbon, two phenyl attach [-C-]  OR Aliphatic Carbon, two phenyl attach [-CH2-]  OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Aliphatic Oxygen, two aromatic attach [-O-] OR Aliphatic Suflur, one aromatic attach [-S-] OR Aliphatic Sulfur, two aromatic attach OR Alkenyl sufide [-S=C] OR Alpha Amino acid OR Alpha-diether [C-O-C-O-C] OR Alpha-dithioether [C-S-C-S-C] OR Aluminium [Al] OR Amide, aliphatic attach [-C(=O)N] OR Amide, aromatic attach [-C(=O)N] OR Amino Triazine/Pyrazine/Pyrimidine  OR Amino, aliphatic attach [-N<] OR Amino, aliphatic attach [-NH-] OR Amino, aliphatic attach [-NH2] OR Amino-carbonyl compound [NCC(=O)-C] OR Antimony [Sb] OR Aromatic Nitrogen OR Aromatic Nitrogen, [N{v+5}] OR Aromatic Nitrogen, five-member ring OR Aromatic Oxygen OR Aromatic Sulfur OR Arsenic [As] OR Azomethine, aliphatic attach [-N=C] OR Benzene to CCN  OR Beta-dicarbonyl compound [C-CO-C-CO-C] OR Beta-oxyalkyl ester [-OCC(-O-)C(=O)] OR Bis-Tin ether [Sn-O-Sn] OR Boron [B] OR Bromine, aliphatic attach [-Br] OR Bromine, aromatic attach [-Br] OR Bromine, olefinic attach [-Br] OR Cadmium [Cd] OR Calcium [Ca] OR Carbamate [-OC(=O)N] OR Carbonate, aliphatic attach [-OC(=O)O-] OR Carbonyl oxime ester [>C=N-O-CO-] OR Carbonyl oxime ester [CH=N-O-CO-] OR Carbonyl, aliphatic attach [-C(=O)-] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Carbonyloxime derivative [C(=O)C=NO-] OR Carbothionic acid amide, aliphatic attach OR Chlorine, aliphatic attach [-Cl] OR Chlorine, aromatic attach [-Cl] OR Chlorine, olefinic attach [-Cl] OR Cyano, aliphatic attach [-C#N] OR Cyano, aromatic attach [-C#N] OR Cyano, nitrogen attach [-C#N] OR Cyano, suflur attach [-C#N] OR Cyclic dithiocarbamate [-NC(=S)S-] OR Cyclic ester OR Cyclic esters, olefinic type  OR Diarylketone OR Dihydroxycarbonyl compound [HO-CC(OH)C(=O)-] OR Disulfide [-SS-] OR Dithiocarbamate, linear [NC(=S)S] OR Diureide [C(=ONC(=O)NC(=O)] OR Ester, aliphatic attach [-C(=O)O] OR Ester, aromatic attach [-C(=O)O] OR Ether-alcohols [-OC(COH)CO-] OR Fluorine, aliphatic attach [-F] OR Fluorine, aromatic attach [-F] OR Fluorine, olefinic attach [-F] OR Fused Aliphatic ring unit  OR Geminal bis-phosphoryl derivative [O=P-C-P=O] OR Geminal dinitroamine [NO2-NCN-NO2] OR Geminal-N-thioalkyl alkanol [CN=CNC] OR Glycerols [HOCHC(OH)CHOH] OR Halogen, nitrogen attach OR Hydrazine [>N-N<] OR Hydrazo compound [-NH-NH-] OR Hydroxy, oxygen attach [-OH] OR Hydroxy, phosphorus attach [-OH] OR Hydroxy, sulfur attach [-OH] OR Iminoxy [alipahtic-C=N-O-aliphatic C]  OR Iron [Fe] OR Ketone in a ring, olefinic aromatic attach OR Lead [Pb] OR Magnesium [Mg] OR Mercury [-Hg-] OR Miscellaneous metal [Ni, Cu, Zr, Be] OR Monohalo acetamide OR Multi alcohol  OR N-Alkyl arenoyl hydrazide [C{ar}C(=O)N(C{sp3})N] OR N-carbonyl-alpha,beta-unsat. thioacyl amide [C(=O)NC(=S)-] OR N-carbonylthiourea [NC(=S)NC(=O)] OR Nitrate, aliphatic attach [-ONO2] OR Nitro, aromatic attach [-NO2] OR Nitro, nitrogen attach [-NO2] OR Nitrogen {v+5}, nitrogen attach OR Nitrogen, hydrogen attach {v+5} OR Nitrogen, phosphorus attach [-N-P] OR Nitrogen, single bonds  [N{v+5}] OR Nitrogen, two or tree olefinic attach [>N-] OR No functional group found OR Olefinic carbon [=CH2] OR Ortho-alkoxy/thio, to one aromatic N OR Ortho-hydroxy to misc. -CO-  OR Oxygen or Sulfur, nitrogen attach [-O- or -S-] OR Oxygen, aliphatic attach [-O-] OR Oxygen, nitrogen attach [-O-] OR Oxygen, oxygen attach [-O-] OR Oxygen, two olefinic attach [-O-] OR Oxygen, two phosphorus attach [P-O-P] OR Oxygen, two silicon attach, linear [-O-] OR Phosphine oxide [O=P] OR Phosphine Type [>P-] OR Phosphite, aliphatic attach [-O-P] OR Phosphite, aromatic attach [-O-P] OR Phosphorus, halogen attach [P] OR Phosphorus, single bonds  [P] OR Poly alcohol Carbon [HO-C-OH]  OR Pyridine, non fused rings  OR Selenium, aliphatic attach [-Se-] OR Silicon, aliphatic attach [-Si-] OR Silicon, aromatic or oxygen attach [-Si-] OR Succinate salt OR Sulfate, linear [-O-SO2-O-] OR Sulfinic acid [-S(=O)OH] OR Sulfite, cyclic [-OS(=O)O-] OR Sulfite, linear [-OS(=O)O-] OR Sulfone, aliphatic attach [-SO2-] OR Sulfone, aromatic attach [-SO2] OR Sulfone, two aromatic attach [-SO2-] OR Sulfonic [SO2(-OH)-O] OR Sulfoxide, aliphatic attach [-S(=O)-] OR Sulfoxide, aromatic attach [-S(=O)-] OR Sulfoxide, two aromatic attach [-S(=O)-] OR Sulfur, aliphatic attach [-S-] OR Sulfur, nitrogen attach [-S-] OR Sulfur, phosphorus attach [-S-] OR Sulphonate, aliphatic attach [-SO2-O] OR Sym-Triazine ring  OR Tertiary Carbon OR Thiocarbamate [-S-C(=O)-N-] OR Thiocarbonyl, aliphatic attach [-C(=S)-] OR Thiocarbonyl, olefinic attach [-C(=S)-] OR Thiol, aliphatic attach [-SH] OR Thiol, aromatic attach [-SH] OR Thio-phosphorus [S=P] OR Thiourea [-NC(=S)N-] OR Tin [Sn] OR Tin, halogen or OH attach [Sn] OR Tin, oxigen and aromatic attach [Sn] OR Tin, oxigen attach [Sn] OR Triazene [-N=N-N-] OR Urea [-OC(=O)N-] OR Ureide [NC(=O)NC(=O)] OR Zinc [Zn] by Organic functional groups (US EPA)

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Alcohol AND Aryl AND Azo AND Benzyl AND Fused carbocyclic aromatic AND Naphtalene AND Phenol AND Sulfonic acid by Organic Functional groups

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Allyl OR Biphenyl OR Cycloalkane OR Cycloalkene OR Dihydroxyl group OR Ether OR No functional group found OR Phenanthrene by Organic Functional groups

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.224

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.15

Validity criteria fulfilled:

not specified

Conclusions:

The Lethal concentration (LC50) of the substance Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate) in Daphnia magna in a 48 hour study is estimated to be 145.22 mg/L.

Executive summary:

Short term toxicity to aquatic invertebrates of Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate) is estimated using QSAR Toolbox version 3.3. The Lethal concentration (LC50) of the substance Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate) in Daphnia magna in a 48 hour study is estimated to be 145.22 mg/L. This value indicates that the substance is not likely to exhibit toxicity to aquatic invertebrates as per the CLP criteria.

Description of key information

The Lethal concentration (LC50) of the substance Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate) in Daphnia magna in a 48 hour study is estimated to be 145.22 mg/L.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

145.22 mg/L

Additional information

Short term toxicity to aquatic invertebrates of Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate) was estimated using QSAR Toolbox version 3.3. The Lethal concentration (LC50) of the substance Disodium 4,4’-(2,4-dihydroxy-5- hydroxymethyl-1,3-phenylene bis-azo) di- (naphthalene-1-sulfonate) in Daphnia magna in a 48 hour study is estimated to be 145.22 mg/L. This value indicates that the substance is not likely to exhibit toxicity to aquatic invertebrates as per the CLP criteria.