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

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

The supporting QMRF report has been attached.

Qualifier:

according to guideline

Guideline:

other: estimated data

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): Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate
- Molecular formula : C28H31N2O3.xUnspecified
- Molecular weight: 443.5639 g/mol
- Smiles notation: 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

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not specified

Key result

Temp.:

25 °C

DT50:

102.107 d

Type:

not specified

Remarks on result:

other: other details not available

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

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 Not calculated by Hydrolysis half-life (Ka, pH 7)(Hydrowin) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as > 100 days by Hydrolysis half-life (Kb, pH 7)(Hydrowin) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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: "j"

Referential boundary: The target chemical should be classified as Group 17 - Halogens I by Chemical elements

Domain logical expression index: "k"

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: "l"

Referential boundary: The target chemical should be classified as Alkoxy by Organic Functional groups

Domain logical expression index: "m"

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: "n"

Referential boundary: The target chemical should be classified as Nitrile by Organic Functional groups

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 376 Da

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 475 Da

Validity criteria fulfilled:

not specified

Conclusions:

The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated to be 102.107 days. Based on the value of half life of hydrolysis it is concluded that this test chemical is not hydrolysable.

Executive summary:

The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) was estimated by using OECD QSAR tool box v3.3 and by using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated to be 102.107 days. Based on the value of half life of hydrolysis it is concluded that this test chemical is not hydrolysable.

Description of key information

The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) was estimated by using OECD QSAR tool box v3.3 and by using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated to be 102.107 days. Based on the value of half life of hydrolysis it is concluded that this test chemical is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

102.107 d

at the temperature of:

25 °C

Additional information

Two predicted data study for target chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) and one experimental study for its closest read across chemical with log Kow as primary descriptor have been conducted and their results are summarized below for hydrolysis endpoint.

In first weight of evidence study the half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS no. 12224 -98 -5) was estimated by using OECD QSAR tool box v3.3 and by using five closest read across chemicals with log kow as primary descriptor. The half life of hydrolysis of test chemical Xanthylium, 9-(2-(ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate was estimated to be 102.107 days.

In another weight of evidence study the hydrolysis half life at different pH and rate constant of test chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS No. 12224-98-5) was estimated by Estimation Program Interface[EPI  Suite, 2017 (HydroWin)]. The Half life estimated at pH 7 was 5.817 years and at pH 8 was 212.462 days at temperature 25 oC. The rate Constant at pH > 8 was 0.0377 L/Mol/Sec at 25 oC.

The last weight of evidence study was done from authoritative database (HSDB, 2017) for read across chemical (2-ethoxy-1-methyl-2-oxoethyl)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CAS no.77501-63-4) in this study the hydrolysis rate constant of read across chemical (2-ethoxy-1-methyl-2-oxoethyl)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate obtained was 0.21 L/mol/sec by base catalysed second order reaction and structure estimation method. The half life of hydrolysis obtained at pH 7 was 1 years and at pH 8 was 37days.

 On the basis of results of all the studies mentioned above for target chemical and its read across chemical it can be concluded that target chemical Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, molybdatetungstatephosphate (CAS No. 12224-98-5) is not hydrolysable.