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

Biodegradation in water: screening tests

Link to relevant study record(s)

Reference

Endpoint:

biodegradation in water: screening tests

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:

The supporting QMRF report has been attached

Qualifier:

according to guideline

Guideline:

OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))

Principles of method if other than guideline:

The prediction was done by using OECD QSAR tool box 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

Oxygen conditions:

not specified

Inoculum or test system:

other: Microorganisms

Duration of test (contact time):

28 d

Parameter followed for biodegradation estimation:

other: BOD

Key result

Parameter:

other: BOD

Value:

0.92

Sampling time:

28 d

Remarks on result:

other: other details not available

Details on results:

Percent biodegradation of the test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate was estimated to be 0.91 % by considering BOD as parameter and Microorganism as inoculum in 28 days

The prediction was based on dataset comprised from the following descriptors: BOD
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 ( not "k") )  )  and "l" )  and ("m" and "n" )  )

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 AN2 OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> DNA Intercalators with Carboxamide Side Chain OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Nitro Azoarenes OR SN1 OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction and nitrenium ion formation >> Nitro Azoarenes OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, MW>500 AND Non binder, non cyclic structure AND Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as days - weeks AND Not calculated AND weeks - months by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast AND Not calculated by Biodeg probability (Biowin 2) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acidic [0,10) AND Acidic [60,70) AND Basic [90,100] AND No pKb value by Ionization at pH = 1

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Acidic [90,100] by Ionization at pH = 1

Domain logical expression index: "l"

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: "m"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 390 Da

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 517 Da

Validity criteria fulfilled:

not specified

Interpretation of results:

not readily biodegradable

Conclusions:

Percent biodegradation of the test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate was estimated to be 0.91 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate is not readily biodegradable.

Executive summary:

Biodegradability of test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate (CAS no. 1326-03-0) was estimated by using OECD QSAR tool box v3.3 by considering fiveclosest read across chemical log Kow as primary descriptor. Percent biodegradation of the test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate was estimated to be 0.91 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate is not readily biodegradable.

Description of key information

Biodegradability of test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate (CAS no. 1326-03-0) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemical log Kow as primary descriptor. Percent biodegradation of the test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate was estimated to be 0.91 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate is not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:

under test conditions no biodegradation observed

Additional information

Predicted data study for target chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate (CAS no. 1326-03-0) and two experimental studies for its read across chemicals have been conducted and their results are summarized below for biodegradation in water endpoint.

In a predicted data study the biodegradability of test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate (CAS no. 1326-03-0) was estimated by using OECD QSAR tool box v3.3 by considering five closest read across chemical log Kow as primary descriptor. Percent biodegradation of the test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate was estimated to be 0.91 % by considering BOD as parameter and Microorganism as inoculum in 28 days. On the basis of percent degradability value it can be concluded that test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate is not readily biodegradable.

Next study was experimental study done from authoritative database (J check, 2017) in this study biodegradation experiment was conducted for 28 days for evaluating the percentage biodegradability of read across substance C.I. Solvent Red 49 (CAS no. 509 -34 -2). Concentration of inoculum i.e, sludge used was 30 mg/l and initial read across substance conc. used in the study was 100 mg/l. The percentage degradation of read across substance was determined to be 0 and 1% degradation by BOD, TOC removal and HPLC in 28 days.  Thus, based on percentage degradation, C.I. Solvent Red 49 was considered to be not readily biodegradable in nature.

Another experimental study was also done from same authoritative database (J check, 2017) in this study Biodegradation experiment was conducted to determine percent degradation of read across chemical Rhodamine B for 4 weeks. Concentration of inoculum i.e, sludge was 30 mg/l and initial read across substance conc. used in the study was 100 mg/l, respectively. The percentage degradation of read across substance is determined to be 0, 2 and 7% degradation by BOD, TOC removal and UV-Vis parameter in 28 days. Thus, based on percentage degradation, substance Rhodamine B is considered to be not readily biodegradable in nature.

On the basis of all the studies mentioned above for target chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate (CAS no. 1326-03-0) and it’s read across chemicals it can be concluded that test chemical Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate  is not readily biodegradable.