Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, 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 from OECD QSAR toolbox version.3.3 and QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction was done 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): C.I. Pigment red 81
- IUPAC name: Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Molecular formula: C28H31N2O3.x-Unspecified
- Molecular weight: 443.5639 g/mol
- Smiles: CCNc1cc2c(cc1C)c(c3cc(c(cc3[o+]2)NCC)C)c4ccccc4C(=O)OCC
- InChI: 1S/C28H31N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16, 29-30H,6-8H2,1-5H3/q+1
- Substance type: Organic
- Physical state: Solid powder (dark pink)

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

Remarks on exposure duration:

no data available

Post exposure observation period:

no data available

Hardness:

2.5 mmol/L (= 250 mg/L) as CaCO3

Test temperature:

18 °C - 22 °C

pH:

7.8-8.0

Dissolved oxygen:

no data available

Salinity:

no data available

Conductivity:

no data available

Nominal and measured concentrations:

no data available

Details on test conditions:

no data available

Reference substance (positive control):

not specified

Key result

Duration:

48 h

Dose descriptor:

EC50

Effect conc.:

137.827 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

mobility

Remarks on result:

other: not toxic

Details on results:

no data available

Results with reference substance (positive control):

no data available

Reported statistics and error estimates:

no data available

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 nearest neighbours
Domain  logical expression:Result: In Domain

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

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Chronic toxicity) by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN1 AND SN1 >> Nitrenium Ion formation AND SN1 >> Nitrenium Ion formation >> Secondary aromatic amine by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Esters by Acute aquatic toxicity MOA by OASIS

Domain logical expression index: "d"

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

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "f"

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: "g"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH AND Aromatic-CH3 AND Aromatic-H AND Benzene AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] AND Number of fused 6-carbon aromatic rings AND Polycyclic -CH3 (3 fused rings or less) by Bioaccumulation - metabolism alerts

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Aliphatic chloride   [-CL] OR Aliphatic ether  [C-O-C] by Bioaccumulation - metabolism alerts

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH AND Aromatic-CH3 AND Aromatic-H AND Benzene AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] AND Number of fused 6-carbon aromatic rings AND Polycyclic -CH3 (3 fused rings or less) by Bioaccumulation - metabolism alerts

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aldehyde   [-CHO] by Bioaccumulation - metabolism alerts

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic amine   [-NH2  or  -NH-] AND Aromatic ether  [-O-aromatic carbon] AND Aromatic-CH AND Aromatic-CH3 AND Aromatic-H AND Benzene AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] AND Number of fused 6-carbon aromatic rings AND Polycyclic -CH3 (3 fused rings or less) by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Polycyclic -CH3 (4 fused rings or more) by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

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: "n"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as > 100 days by Ultimate biodeg

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as 1 to 10 days by Ultimate biodeg

Domain logical expression index: "r"

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: "s"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 15 - Nitrogen N AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "u"

Referential boundary: The target chemical should be classified as Group 16 - Sulfur S by Chemical elements

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Alkyl arenes AND Aromatic amine AND Aryl AND Carboxylic acid ester AND Fused carbocyclic aromatic AND Fused saturated heterocycles AND Xanthene by Organic Functional groups

Domain logical expression index: "w"

Referential boundary: The target chemical should be classified as Alkane branched with quaternary carbon by Organic Functional groups

Domain logical expression index: "x"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Amiodarone (Hepatotoxicity) Alert OR Phthalate esters (Testicular toxicity) Rank C by Repeated dose (HESS)

Domain logical expression index: "z"

Parametric boundary:The target chemical should have a value of log Kow which is >= 6.16

Domain logical expression index: "aa"

Parametric boundary:The target chemical should have a value of log Kow which is <= 9.1

Validity criteria fulfilled:

not specified

Conclusions:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.

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 closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.

Key value for chemical safety assessment

Fresh water invertebrates

Fresh water invertebrates

Effect concentration:

137.827 mg/L

Additional information

Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) towards aquatic invertebrate is summarized as follows:

Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity to fish was predicted Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5). LC50 lethal concentration value was estimated to be 137.827 mg/l for Daphnia magna for 48hrs duration. It was concluded that Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate.

The above predicted study of target chemical is supported by the experimental study of read across chemical Fluorescein sodium; disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CAS: 518-47-8) from the publication Environmental Monitoring and Asessment 1995, suggests that The toxicity of dye, fluorescein sodium salt, to Daphnia pulex was assessed using acute level toxicological test. The test organisms were obtained from cultures at or beyond the third fillial(F3) generation. The final concentrations used in the generation of the acute mortality regression are 0, 150, 250, 400, 600 and 800 mg/liter. No control mortality occurred in the acute toxicity experiments. For each concentration tested, 25 ml of test solution was transferred into a 30-ml plastic cup and five neonates were transferred into the test container using a disposable glass pipette. Each concentration was replicated a minimum of four times. The testing regime was 48 h static, nonrenewal.The LC50 for Fluorescein sodium; disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CAS: 518-47-8) on for Daphnia pulex for 48 hr is 337 mg/L. It can be concluded form the value that the Fluorescein sodium; disodium 3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate (CAS: 518-47-8) is no toxic to the aquatic invertebrate and can be considered as "not classified" as per the classifiectaion criteria for aquatic environment.

Thus based on the effect concentrations which is in the range 137 mg/L to 337 mg/l give the conclusion that test substance Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS:12224-98-5) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence it can be considered to be“not classified”as per the CLP classification criteria