Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate

Hydrolysis

Some information in this page has been claimed confidential.

Administrative data

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

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

Data source

Reference

Reference Type:

other: Predicted data

Title:

Unnamed

Year:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.

GLP compliance:

not specified

Test material

Test material information

Constituent 1

Test material form:

solid: particulate/powder

Details on test material:

- Name of test material : Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate
- Molecular formula : C34H30N10O8S2.2Na
- Molecular weight : 814.769 g/mol
- Smiles notation : [Na+].[Na+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)OC)Nc1ccccc1)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)OC)Nc1ccccc1)S(=O)(=O)[O-]
- InChl : 1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2/b14-13+;;
- Substance type : Organic
- Physical state : Solid

Specific details on test material used for the study:

- Name of test material (IUPAC name): Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate
- Molecular formula: C34H30N10O8S2.2Na
- Molecular weight: 814.769 g/mol
- Smiles : [Na+].[Na+].C(=C\c1c(cc(cc1)Nc1nc(nc(n1)OC)Nc1ccccc1)S(=O)(=O)[O-])\c1c(cc(cc1)Nc1nc(nc(n1)OC)Nc1ccccc1)S(=O)(=O)[O-]
- InChI : 1S/C34H30N10O8S2.2Na/c1-51-33-41-29(35-23-9-5-3-6-10-23)39-31(43-33)37-25-17-15-21(27(19-25)53(45,46)47)13-14-22-16-18-26(20-28(22)54(48,49)50)38-32-40-30(42-34(44-32)52-2)36-24-11-7-4-8-12-24;;/h3-20H,1-2H3,(H,45,46,47)(H,48,49,50)(H2,35,37,39,41,43)(H2,36,38,40,42,44);;/q;2*+1/p-2/b14-13+;;
- Substance Type: Organic
- Physical State: Solid

Radiolabelling:

not specified

Study design

Analytical monitoring:

not specified

Positive controls:

not specified

Negative controls:

not specified

Results and discussion

Transformation products:

not specified

Dissipation DT50 of parent compound

Key result

DT50:

249.084 d

Type:

other: estimated data

Remarks on result:

other: Other details not known

Any other information on results incl. tables

Estimation method: Takes average value from the 6 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 "j" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Anion OR Aromatic compound OR Cation OR Sulfonic acid derivative by Organic functional groups, Norbert Haider (checkmol) ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aliphatic Nitrogen, two aromatic attach [-N-] OR Amino Triazine/Pyrazine/Pyrimidine  OR Aromatic Carbon [C] OR Aromatic Nitrogen OR Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, two or tree olefinic attach [>N-] OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] OR Suflur {v+4} or {v+6} OR Sulfonate, aromatic attach [-SO2-O] OR Sym-Triazine ring  by Organic functional groups (US EPA) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Alkene OR Aromatic amine OR Aryl OR Ether OR Overlapping groups OR Sulfonic acid OR Triazine by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkene OR Aromatic amine OR Aryl OR Ether OR Sulfonic acid OR Triazine by Organic Functional groups ONLY

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 Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not calculated by Biodeg BioHC half-life (Biowin) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 1) ONLY

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 157 Da

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 1.31E003 Da

Applicant's summary and conclusion

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate was estimated to be 249 days, indicating that it is not hydrolysable.

Executive summary:

Hydrolysis of Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate (CAS no. 3426 -43 -5) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. The estimated half-life of  Disodium 4,4'-bis[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate was estimated to be 249 days, indicating that it is not hydrolysable.