Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate

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:

Prediction was done using OECD QSAR tool box v 3.3

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of the test chemical: C.I. pigment red 81:5
- IUPAC Name: Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate
- Molecular formula: C112H124MoN8O19Si
- Molecular weight: 2010.25066 g/mol
- Smiles Notation: c1(c2c3c(cc(c(c3)C)NCC)[o+]c3c2cc(c(NCC)c3)C)c(C(=O)OCC)cccc1
- 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: Pink red coloured solid (Powder)

Oxygen conditions:

aerobic

Inoculum or test system:

other: Microorganisms

Duration of test (contact time):

28 d

Parameter followed for biodegradation estimation:

other: BOD

Key result

Parameter:

other: percent biodegradation BOD

Value:

8.75

Sampling time:

28 d

Remarks on result:

other: other details not available

Details on results:

The test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate undergoes 8.75 percent biodegradation by considering BOD as parameter 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" or "d" )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and "i" )  and "j" )  and ("k" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Esters (Chronic toxicity) AND Not categorized by US-EPA New Chemical Categories

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as No alert found AND Non-specific AND Non-specific >> Incorporation into DNA/RNA, due to structural analogy with  nucleoside bases    AND Non-specific >> Incorporation into DNA/RNA, due to structural analogy with  nucleoside bases    >> Specific Imine and Thione Derivatives AND Radical AND Radical >> Radical mechanism via ROS formation (indirect) AND Radical >> Radical mechanism via ROS formation (indirect) >> Specific Imine and Thione Derivatives AND SN1 AND SN1 >> Nucleophilic substitution on diazonium ions AND SN1 >> Nucleophilic substitution on diazonium ions >> Specific Imine and Thione Derivatives by DNA binding by OASIS v.1.3

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Esters OR Inorganic Compound OR Schiff Bases-Azomethine OR Vinyl/Allyl Ethers by Aquatic toxicity classification by ECOSAR 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 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered Lactones 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 >> Coumarins OR Radical OR Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Coumarins 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, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Sulfonates and Sulfates OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones OR SN2 >> Direct acting epoxides formed after metabolic activation OR SN2 >> Direct acting epoxides formed after metabolic activation >> Coumarins OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters OR SN2 >> Ring opening SN2 reaction OR SN2 >> Ring opening SN2 reaction >> Sultones by DNA binding by OASIS v.1.3

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as months and longer by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 415 Da

Domain logical expression index: "l"

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:

The test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate undergoes 8.75 percent biodegradation by considering BOD as parameter and microorganism as inoculum in 28 days. Based on percent biodegradability it is concluded that this test chemical is not readily biodegradable.

Executive summary:

Biodegradability of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) was predicted by using OECD QSAR Tool box v3.3 using log Kow as primary dercriptor. The test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate undergoes 8.75 percent biodegradation by considering BOD as parameter  and microorganism as inoculum in 28 days. Based on percent biodegradability it is concluded that this test chemical is not readily biodegradable.

Description of key information

Biodegradability of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) was predicted by using OECD QSAR Tool box v3.3 using log Kow as primary dercriptor. The test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate undergoes 8.75 percent biodegradation by considering BOD as parameter  and microorganism as inoculum in 28 days. Based on percent biodegradability it is concluded that this test chemical is not readily biodegradable.

Key value for chemical safety assessment

Biodegradation in water:

under test conditions no biodegradation observed

Additional information

Predicted data for target compound Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) and supporting weight of evidence studies for its closest read across chemicals with log Kow as a primary descriptor were reviewed for the biodegradation endpoint which are summarized as below.

Biodegradability of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) was predicted by using OECD QSAR Tool box v3.3 using log Kow as primary dercriptor. The test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate undergoes 8.75 percent biodegradation by considering BOD as parameter  and microorganism as inoculum in 28 days. Based on percent biodegradability it is concluded that this test chemical is not readily biodegradable.

Another prediction done by using Estimation Programs Interface Suite (EPI suite, 2017) to estimate the biodegradation potential of the test compound Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) in the presence of mixed populations of environmental microorganisms. The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate is expected to be not readily biodegradable.

In a supporting weight of evidence study from authoritative database (J check, 2017) of read across chemical 2'-anilino-6'-[cyclohexyl(methyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CAS no. 55250-84-5) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and HPLC parameters. The initial concentration of read across chemical was 100 mg/L. After 4 weeks (28 days) read across chemical 2'-anilino-6'-[cyclohexyl(methyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one showed  0 % biodegradability by both BOD and HPLC parameter so it is concluded that read across chemical 2'-anilino-6'-[cyclohexyl(methyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is not readily biodegradable.

In another supporting weight of evidence study from authoritative database (J Check, 2017) of read across chemical 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one (CAS no. 1552-42-7) biodegradation test was carried out by taking sludge as inoculums at 30 mg/L concentration. Biodegradation was analysed by using BOD and HPLC parameters. The initial concentration of read across chemical was 100 mg/L. After 4 weeks (28 days) read across chemical 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one showed 0 % biodegradability by BOD parameter and 1% biodegradation by HPLC parameter so it is concluded that read across chemical 6-(dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-1,3-dihydro-2-benzofuran-1-one is not readily biodegradable.

On the basis of above results for target chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) from (EPI suite 2017 and OECD QSAR tool box v3.3 2017) and for its read across substances (from authoritative database) the target chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatesilicate (CAS no. 63022-06-0) can be expected to be not readily biodegradable.