Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate

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 predicted using OECD QSAR toolbox version 3.3 and QMRF report has been attached

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Prediction was done by using OECD QSAR toolbox v3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material : pigment violet 1
- IUPAC name: Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate
- Molecular formula : C28-H31-N2-O3.x-Unspecified
- Molecular weight : 443.5639 g/mol
- Smiles notation : CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.OP(=O)(O)[O-].OS(=O)(=O)O.O=[Mo]=O
- InChI: 1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1
- Substance type: Organic
- Physical state: purple powder

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

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

0.424 mg/L

Conc. based on:

test mat.

Basis for effect:

other: Intoxication

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" )  and ("d" and ( not "e") )  )  and ("f" and ( not "g") )  )  and "h" )  and "i" )  and "j" )  and "k" )  and ("l" and "m" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Cation by Substance Type

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Phosphates, Inorganic 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 No alert found AND SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acylation by DNA binding by OECD

Domain logical expression index: "f"

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

Domain logical expression index: "g"

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

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aryl AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aryl AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aryl AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aromatic amine AND Aryl AND Carboxylic acid AND Fused carbocyclic aromatic AND Fused heterocyclic aromatic AND No functional group found by Organic Functional groups ONLY

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 208 Da

Domain logical expression index: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 532 Da

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 0.423 mg/l when Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate exposed toDaphnia magna for 48hrs.

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 Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate (1326 -03 -0).The EC50 value was estimated to be 0.423 mg/l when Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate exposed toDaphnia magna for 48hrs.

Based on the EC50 it was concluded that the Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate

was toxic and can be consider in category 1 as per the CLP classification criteria.

Description of key information

Short tterm toxicity to aquatic invertebrates:

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 magnaXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate(1326 -03 -0).The EC50 value was estimated to be 0.423 mg/l whenXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphateexposed toDaphnia magna for 48hrs.

Based on the EC50 it was concluded that theXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate

was toxic and can be consider in category 1 as per the CLP classification criteria.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

0.423 mg/L

Additional information

Short tterm toxicity to aquatic invertebrates:

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 magnaXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate(1326 -03 -0).The EC50 value was estimated to be 0.423 mg/l whenXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphateexposed toDaphnia magnafor 48hrs.

Based on the EC50 it was concluded that theXanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphatewas toxic and can be consider in category 1 as per the CLP classification criteria.

The above prediction was supported by experimental study conducted bySustainability Support Services (Europe) AB for the structurally similar read across substanceBenzenamine, 4,4'-carbonimidoylbis(N,N-diethyl-), hydrochloride (1:1)(CAS: 6358 -36 -7).

Determination of the inhibition of the mobility of daphnids was carried out with the substance4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochlorideaccording to OECD Guideline 202.

The test substance was tested at the concentrations0, 0.01, 0.02, 0.04, 0.08, 0.16 and 0.32 mg/L. Effects on immobilisation were observed for 48 hours.

The median effective concentration (EC50) for the test substance,4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride, in Daphnia magna was determined to be 0.016 mg/L for immobilisation effects.

The above experimental data was further supported by experimental result summarized in Final reports of acute toxicity studies of Pigment Blue 1, Pigment Violet 3, and Pigment Red 81 in zebrafish and daphnia U.S. Environmental Protection Agency , 2002 for structurally similar read across substance

Ethanaminium, N-[4-[[4-(diethylamino)phenyl] [4-(ethylamino)-1-naphthalenyl] methylene]-2,5-cyclohexadien-1-ylidene] -N-ethyl- molybdate tungstate phosphate (CAS:1325 -87 -7).

Under the conditions of the study Ethanaminium, N-[4-[[4-(diethylamino)phenyl] [4-(ethylamino)-1-naphthalenyl] methylene]-2,5-cyclohexadien-1-ylidene] -N-ethyl-molybdatetungstatephosphate did induce acute immobilisation of Daphnia magna in all the nominal concentrations tested i.e 0.1, 1.0, 10 and 100 mg/l within 24 hours of exposure. Therefore, the 48h-EC50 value was <0.1 mg / litre.

The value for target and structurally similar read across substance indicates that the substance is likely to be hazardous to aquatic invertebrates and can be classified as Aquatic acute category 1 as per the CLP criteria.