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Hydrolysis

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Reference
Endpoint:
hydrolysis
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
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
The data is predicted using the OECD QSAR toolbox version 3.4 with logKow as the primary descriptor.
GLP compliance:
not specified
Test material information:
Composition 1
Specific details on test material used for the study:
- Name (IUPAC): 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid
- Molecular formula: C20H16ClN9O10S3
- Molecular weight: 674.0504 g/mol
- Smiles notation: S(=O)(=O)(c1c(/N=N/c2c(NC(=O)N)cc(Nc3nc(nc(n3)Cl)N)cc2)cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)O
- InChl: 1S/C20H16ClN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)/b30-29+
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Positive controls:
not specified
Negative controls:
not specified
Transformation products:
not specified
Key result
Half-life:
85.014 d
Type:
(pseudo-)first order (= DT50)
Remarks on result:
other: Other details not known

Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((("a" or "b" )  and "c" )  and ("d" and "e" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acid moiety OR Anilines (Unhindered) OR Substituted Ureas OR Triazines, Aromatic by Aquatic toxicity classification by ECOSAR ONLY

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Activated N-heterocycles by Skin irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg primary (Biowin 4) ONLY

Domain logical expression index: "d"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 327 Da

Domain logical expression index: "e"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 1.14E003 Da

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid was estimated to be 85 days, indicating that it is not hydrolysable.
Executive summary:

Hydrolysis of 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid (CAS no. 35642 -64 -9) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. The estimated half-life of 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino) phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid was estimated to be 85 days, indicating that it is not hydrolysable.

Description of key information

Hydrolysis of 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid (CAS no. 35642 -64 -9) is predicted using OECD QSAR toolbox version 3.4 (2017) with logKow as the primary descriptor. The estimated half-life of 7 -[(E)-2 -{4 -[(4 -amino-6 -chloro-1,3,5 -triazin-2 -yl)amino]-2 -(carbamoylamino) phenyl}diazen-1 -yl]naphthalene-1,3,6 -trisulfonic acid was estimated to be 85 days, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
85 d

Additional information

Various predicted data for the target chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid(CAS No. 35642-64-9) were reviewed for the hydrolysis end point which are summarized as below:

 

In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor, hydrolysis of test chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid (CAS No. 35642-64-9) is predicted. The estimated half-life of chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acidwas evaluated to be 85 days, indicating that it is not hydrolysable.

 

In an another prediction using the HYDROWIN v2.00 program of Estimation Programs Interface (EPI) Suite (2018), the hydrolysis half-life of test compound 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid(CAS No. 35642-64-9) was estimated. The estimated half-life of 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acidwas evaluated to be greater than 1 year (at 25ᵒC) respectively, indicating that it is not hydrolysable.

 

On the basis of the above results for target chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid (from OECD QSAR toolbox version 3.4, 2017 and EPI suite, 2018), it can be concluded that the target chemical 7-[(E)-2-{4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl}diazen-1-yl]naphthalene-1,3,6-trisulfonic acid is not hydrolysable.