Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Endpoint:

short-term toxicity to fish

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:

QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: Estimated data

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: Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)
- Molecular formula: C30H18FeN3O6.Na
- Molecular weight: 595.3222 g/mol
- Smiles notation: [Na+].[Fe+2].[O-]\N=C\1/C(=O)C=Cc2ccccc12.[O-]\N=C\3/C(=O)C=Cc4ccccc34.[O-]\N=C\5/C(=O)C=Cc6ccccc56
- InChI: 1S/3C10H7NO2.Fe.Na/c3*12-9-6-5-7-3-1-2-4-8(7)10(9)11-13;;/h3*1-6,13H;;/q;;;+2;+1/p-3/b3*11-10-;;
- Substance type: Organic
- Physical state: Solid

Analytical monitoring:

not specified

Vehicle:

not specified

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

static

Water media type:

freshwater

Total exposure duration:

96 h

Hardness:

160 mg/L as CaCO3

Test temperature:

14.9 - 15.5ºC

pH:

7.2 - 7.5

Dissolved oxygen:

8.9 - 10.7 mg/L

Reference substance (positive control):

not specified

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

133.836 mg/L

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

mortality (fish)

Remarks on result:

other: Other details not known

Sublethal observations / clinical signs:

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" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and ( not "q") )  )  and ("r" and ( not "s") )  )  and ("t" and ( not "u") )  )  and ("v" and ( not "w") )  )  and ("x" and ( not "y") )  )  and "z" )  and ("aa" and "ab" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anion OR Aromatic compound OR Cation by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyloxime derivative [C(=O)C=NO-] OR Iron [Fe] OR Ketone in a ring, olefinic aromatic attach OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, nitrogen attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Diketone OR Fused carbocyclic aromatic OR Ketoxime derivatives OR Overlapping groups OR Quinoid compounds by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aryl OR Cycloketone OR Diketone OR Fused carbocyclic aromatic OR Ketoxime derivatives OR Quinoid compounds by Organic Functional groups ONLY

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals by DNA binding by OECD

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "i"

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: "j"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "m"

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

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Vinyl/Allyl Ketones by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as Aromatic-H AND -C=CH  [alkenyl hydrogen] AND Ketone   [-C-C(=O)-C-] AND Number of fused 6-carbon aromatic rings AND Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring by Bioaccumulation - metabolism alerts

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Aromatic-H AND -C=CH  [alkenyl hydrogen] AND Ketone   [-C-C(=O)-C-] AND Number of fused 6-carbon aromatic rings AND Number of fused acyclic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Carbon with 4 single bonds & no hydrogens by Bioaccumulation - metabolism alerts

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as No alert found by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Aromatic mono-and dialkylamine (Genotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4 g/kg AND Group All Aqueous Solubility < 0.000005 g/L AND Group All Aqueous Solubility < 0.00002 g/L AND Group All Melting Point > 200 C AND Group CN Aqueous Solubility < 0.1 g/L AND Group CN log Kow > 4.5 AND Group CN Molecular Weight > 290 g/mol by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as (!Undefined)Group CNHal Lipid Solubility < 400 g/kg by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group CN Lipid Solubility < 0.4 g/kg AND Group All Aqueous Solubility < 0.000005 g/L AND Group All Aqueous Solubility < 0.00002 g/L AND Group All Melting Point > 200 C AND Group CN Aqueous Solubility < 0.1 g/L AND Group CN log Kow > 4.5 AND Group CN Molecular Weight > 290 g/mol by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Group CNS log Kow > 1.5 by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Diketone AND Fused carbocyclic aromatic AND Ketoxime derivatives AND Overlapping groups AND Quinoid compounds by Organic Functional groups (nested) ONLY

Domain logical expression index: "aa"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.421

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is <= 11.1

Validity criteria fulfilled:

not specified

Conclusions:

Based on the mortality of fishes, the LC50 value was estimated to be 133.83 mg/l for Oncorhynchus mykiss (previous name: Salmo gairdneri) for 96hrs of duration.

Executive summary:

Based on prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on fish was predicted for Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9). Based on the mortality of fishes, the LC50 value was estimated to be 133.83 mg/l for Oncorhynchus mykiss (previous name: Salmo gairdneri) for 96hrs of duration. Based on this value it can be concluded that the substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9) is considered to be nontoxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.  

Description of key information

Based on prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on fish was predicted for Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9). Based on the mortality of fishes, the LC50 value was estimated to be 133.83 mg/l for Oncorhynchus mykiss (previous name: Salmo gairdneri) for 96hrs of duration. Based on this value it can be concluded that the substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9) is considered to be nontoxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.  

Key value for chemical safety assessment

Fresh water fish

Fresh water fish

Effect concentration:

133.83 mg/L

Additional information

Based on the various predicted data for the target chemical and experimental data for structurally and functionally similar read across chemicals study have been reviewed to determine the toxic nature of target chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O') ferrate(1-) (16143-80-9) on the mortality of fish. The studies are as mentioned below: 

 

In a prediction done by SSS (2018) using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on fish was predicted for Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9). Based on the mortality of fishes, the LC50 value was estimated to be 133.83 mg/l for Oncorhynchus mykiss (previous name: Salmo gairdneri) for 96hrs of duration. Based on this value it can be concluded that the substance Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9)is considered to be nontoxic to aquatic environment and not classified as per the criteria mentioned in CLP regulation.  

First predicted study was supported by the second experimental supporting study for the structurally closest read across chemical (4680-78-7) from peer reviewed journal (The Journal of Toxicological Sciences, 1982) Short term toxicity study to Oryzias latipes (Himedaka) was carried out for 48 hrs. The study was based on the effects of the test compound on Oryzias latipes in a static fresh water system at a temperature of 25°C. Oryzias latipes (Himedaka) was used as a test organism. Test substance solution was prepared by dissolving the chemical in water and neutralized with 0.01 N NaOH or HCl, if necessary. Himedaka of the same age (about 2 cm in length, 0.2 g in weight) were chosen for the study. Test organism Oryzi as latipes was acclimated for 10 days in the tap water before experiment. TLm test was carried out according to the procedure of Japan Industrial Standards. 10 fish of Himedaka per one trial were kept in 2 liter of deionized water at 25°C and, after 24 or 48 hrs, lethal concentration of 50% fish was determined. For chemical, Hydrogen (ethyl)[4-[α-[4-[ethyl(3-sulphonatobenzyl)amino] phenyl]benzylidene]cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl) ammonium, sodium salt, based on effect on mortality of the test organism Oryzias latipes (Himedaka),the 24 and 48 hrs LC50 value was determined to be 1000 and 990 mg/l, respectively. Thus based on the LC50 value, it can be concluded that the substance Hydrogen (ethyl)[4-[α-[4-[ethyl(3-sulphonatobenzyl) amino]phenyl]benzylidene] cyclohexa-2,5-dien-1-ylidene](3-sulphonatobenzyl) ammonium, sodium salt was not toxic and not classified as per the CLP classification criteria.

 

Similarly by considering another read across chemical Phthalimide (1H-isoindole-1,3(2H)-dione) (85-41-6) from authoritative database j-check 2018 study supports the nontoxic nature of chemical. Acute Toxicity Test of Phthalimide (1H-isoindole-1,3(2H)-dione)to Oryzias latipes was conducted by providing the total exposure period of 96 hrs. Test conducted according to the OECD Guideline 203 (Fish, Acute Toxicity Test). Control, 55.6 mg/L, 100.0 mg/L nominal concentrations were used and study conducted under semi-static conditions. 10 organism per concentration added. After the exposure effect were measured. Based on the mortality of test organism fish Oryzias latipes due to the exposure of chemical Phthalimide (1H-isoindole-1,3(2H)-dione), the LC50 was determine to be 100 mg/l. As the chemical was readily biodegradable in water thus it was consider as nontoxic and not classified as per the CLP classification criteria.

Based on the predicted data for the target chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O') ferrate(1-) (16143-80-9) and for the read across chemical from peer reviewed journal (The Journal of Toxicological Sciences, 1982) and authoritative database j-check 2018, it can be concluded that the Sodium tris(1,2-naphthoquinone 1-oximato-O,O') ferrate(1-) (16143-80-9) is considered to be nontoxic to aquatic environment (fish) and cannot be classified as per the CLP classification criteria.