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

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 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 (as cited in study report): 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

Vehicle:

not specified

Test organisms (species):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

0.237 mg/L

Conc. based on:

test mat.

Basis for effect:

growth rate

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 ("g" and ( not "h") )  )  and "i" )  and "j" )  and "k" )  and "l" )  and "m" )  and "n" )  and "o" )  and "p" )  and ("q" and "r" )  )

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 by DNA binding by OASIS v.1.3

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as SN2 by DNA binding by OASIS v.1.3

Domain logical expression index: "f"

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: "g"

Referential boundary: The target chemical should be classified as Aromatic mono-and dialkylamine (Genotox) AND No alert found AND Structural alert for genotoxic carcinogenicity by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Substituted n-alkylcarboxylic acids (Nongenotox) by Carcinogenicity (genotox and nongenotox) alerts by ISS

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Amine AND Anion AND Aromatic compound AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND Cation AND Phosphoric acid derivative AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Amine AND Anion AND Aromatic compound AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND Cation AND Phosphoric acid derivative AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Amine AND Anion AND Aromatic compound AND Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative AND Cation AND Phosphoric acid derivative AND Tertiary amine AND Tertiary mixed amine by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Hydroxy, phosphorus attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, oxygen attach [-O-] AND Phosphine oxide [O=P] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Hydroxy, phosphorus attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, oxygen attach [-O-] AND Phosphine oxide [O=P] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Hydroxy, phosphorus attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, oxygen attach [-O-] AND Phosphine oxide [O=P] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Acid, aromatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aliphatic Nitrogen, one aromatic attach [-N] AND Amino, aliphatic attach [-N<] AND Aromatic Carbon [C] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Hydroxy, phosphorus attach [-OH] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, oxygen attach [-O-] AND Phosphine oxide [O=P] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "p"

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

Domain logical expression index: "q"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 277 Da

Domain logical expression index: "r"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 781 Da

Validity criteria fulfilled:

not specified

Conclusions:

The EC50 value was estimated to be 0.236 mg/l when 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate exposed to Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) 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 Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum) Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate(1326 -03 -0).The EC50 value was estimated to be 0.236 mg/l when

9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate exposed toPseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)afor 72hrs.

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.

Description of key information

Toxicity to aquatic algae and cynobacteria:

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 onPseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate(1326 -03 -0).The EC50 value was estimated to be 0.236 mg/l when

9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphateexposed toPseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)afor 72hrs.

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

EC50 for freshwater algae:

0.236 mg/L

Additional information

Toxicity to aquatic algae and cynobacteria:

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 onPseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate(1326 -03 -0).The EC50 value was estimated to be 0.236 mg/l when

9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphateexposed toPseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)afor 72hrs.

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.

Freshwater algal growth inhibition test was carried out on Desmodesmus subspicatus with the substance4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochlorideaccording to OECD Guideline 201.

The test substance was dissolved in DMSO/ OECD growth medium and tested at the concentrations 0, 3, 6, 12, 24 and 50 mg/L. Effects on the growth rate of the organism were studied.

The median effective concentration (EC50) for the test substance,4,4'-carbonimidoylbis[N,N-diethylaniline] monohydrochloride, in Desmodesmus subspicatus was determined to be 0.13 mg/L.

This value indicates that the substance is likely to be hazardous to aquatic algae and can be classified as Aquatic acute category 1 as per the CLP 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).

Another study conducted by Sustainability Support Services (Europe) AB for the structurally similar read across substance 3,6-bis(diethylamino)- 9-[2-(methoxycarbonyl)phenyl]xanthylium tetrachlorozincate was used to support the above experimental data.

The effect of test item 3,6-bis(diethylamino)-9-[2-(methoxycarbonyl)phenyl]xanthylium tetrachlorozincate, CAS No. 73398-89-7 was studied on the growth of fresh water green algaChlorella vulgaris.The study was conducted following OECD guideline 201- Alga, growth inhibition test. The test concentration chosen for the study were 0.5mg/l, 1.25mg/l, 3.125mg/l, 7.813mg/l, 19.531mg/l and 48.828mg/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 0.610 mg/L.Thus, based on the EC50 value, test substancecan be considered astoxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP criteria.