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

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:

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):

Daphnia magna

Details on test organisms:

- Common name: Water flea

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:

EC50

Effect conc.:

365.633 mg/L

Nominal / measured:

estimated

Conc. based on:

not specified

Basis for effect:

mobility

Remarks on result:

other: Nontoxic

The prediction was based on dataset comprised from the following descriptors: EC50
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 ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and "l" )  and "m" )  and "n" )  and "o" )  and "p" )  and "q" )  and "r" )  and "s" )  and "t" )  and "u" )  and "v" )  and ("w" and ( not "x") )  )  and ("y" and "z" )  )

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 OASIS v.1.3

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR Michael addition OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Quinone methides OR Radical OR Radical >> ROS formation after GSH depletion OR Radical >> ROS formation after GSH depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR 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 P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Quinoline Derivatives OR SN2 >> SN2 at an activated carbon atom OR SN2 >> SN2 at an activated carbon atom >> Quinoline Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

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: "h"

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

Domain logical expression index: "i"

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

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 Not Related to an Existing ECOSAR Class by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "l"

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

Domain logical expression index: "m"

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

Domain logical expression index: "n"

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: "o"

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

Domain logical expression index: "p"

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

Domain logical expression index: "q"

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

Domain logical expression index: "r"

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

Domain logical expression index: "s"

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

Domain logical expression index: "t"

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

Domain logical expression index: "u"

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

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as High (Class III) by Toxic hazard classification by Cramer (with extensions) ONLY

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Acidic [90,100] AND Basic [0,10) by Ionization at pH = 9

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Acidic [0,10) by Ionization at pH = 9

Domain logical expression index: "y"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.25

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is <= 9.4

Validity criteria fulfilled:

not specified

Conclusions:

Based on the mobility of test organism the EC50 value was estimated to be 365.63 mg/l when Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9) exposed to daphnia magna for 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 nine closest read across substances, toxicity on daphnia magna was predicted Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9). Based on the mobility of test organism the EC50 value was estimated to be 365.63 mg/l when Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9) exposed to daphnia magna for 48 hrs. 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 cannot classified as per the criteria mentioned in CLP regulation.         

Description of key information

Based on the prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the nine closest read across substances, toxicity on daphnia magna was predicted Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9). Based on the mobility of test organism the EC50 value was estimated to be 365.63 mg/l when Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9) exposed to daphnia magna for 48 hrs. 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 cannot classified as per the criteria mentioned in CLP regulation.         

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

365.63 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 growth of aquatic invertebrates. 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 nine closest read across substances, toxicity on daphnia magna was predicted Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9). Based on the mobility of test organism the EC50 value was estimated to be 365.63 mg/l when Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (16143-80-9) exposed to daphnia magna for 48 hrs. 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 cannot 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 (842-07-9) from lab report. Determination of the acute effect on the swimming ability of the Daphnia magna Straus was performed using OECD guideline 202. Limit test was conducted at 100 mg/l concentrations. The test substance was suspended in water. The daphnids were exposed to various concentrations of the test substance and compared to a control. Synthetic fresh water was used for culture and test purposes. M4 medium was used and aerated for approximately 24 h until saturation with oxygen is reached. Proper test conditions were maintained. No feeding during test was done. Measurement of temperature continuously during the whole test period in a separate vessel close the test vessels and measurement of pH and oxygen after 0h in an additional replicate without daphnids and after 48h in replicate 1 of each tested concentration were taken. The test substance was stirred in M4 medium for about 20 hours at 20 ± 2°C. Undissolved test substance was removed by filtration with a membrane filter. The test is fulfilled the validity criteria. From the experiment, it can be seen that, the EC 50 value for 1-phenylazo-2-naphthol (Sudan Orange 220) (CAS No.842-07-9) for daphnia magna was determined to be >100mg/l. Based on result, the 1-phenylazo-2-naphthol (Sudan Orange 220) (CAS No.842-07-9) was considered to be non toxic to aquatic invertebrates and considered to be not classified as per the CLP regulation.

Similarly by considering another read across chemical Phthalimide (1H-isoindole-1,3(2H)-dione) (85-41-6) authoritative database j-check 2018 study supports the nontoxic nature of chemical. Acute Immobilization test of 1H-isoindole-1,3(2H)-dione (Phthalimide), to Daphnia magna was studied for 48 hrs. Test conducted according to the OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test). Test conducted under the static system. The concentrations range from 3.7, 6.7, 12.0, 21.6, 38.9, 70.0 mg/L along with control. Number of organisms per vessel was 20 per concentration i.e 5 per vessel. 16 hours light and 8 hour dark was the applied photoperiod. Based on the immobility of daphnia magna by the chemical Phthalimide, the EC50 was determine to be 20.8 mg/l. Thus on the basis of EC50, chemical was consider as toxic and classified but as the chemical was readily biodegradable in water thus on that criteria chemical Phthalimide concluded as nontoxic and cannot 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 experimental lab report 2003 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 (aquatic invertebrates) and cannot be classified as per the CLP classification criteria.