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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Link to relevant study record(s)

Reference
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
Justification for type of information:
Data is from OECD QSAR toolbox version 3.3 and the QMRF report has been attached.
Qualifier:
according to guideline
Guideline:
OECD Guideline 111 (Hydrolysis as a Function of pH)
Principles of method if other than guideline:
Prediction was done using the OECD QSAR toolbox version 3.3.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (IUPAC name): 3,7-bis(diethylamino)phenoxazin-5-ium acetate
- Molecular formula: C22H29N3O3
- Molecular weight: 383.489 g/mol
- Smiles notation: c1c2nc3ccc(cc3[o+]c2cc(N(CC)CC)c1)N(CC)CC.C(C)(=O)[O-]
- InChl: 1S/C20H26N3O.C2H4O2/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;1-2(3)4/h9-14H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Solid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Number of replicates:
No data available
Positive controls:
not specified
Negative controls:
not specified
Preliminary study:
No data available
Test performance:
No data available
Transformation products:
not specified
Details on hydrolysis and appearance of transformation product(s):
No data available
Key result
DT50:
79.806 d
Type:
not specified
Remarks on result:
other: Other details not known
Other kinetic parameters:
No data available
Details on results:
No data available
Results with reference substance:
No data available

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

(((((("a" or "b" )  and "c" )  and ("d" and ( not "e") )  )  and "f" )  and "g" )  and ("h" and "i" )  )

Domain logical expression index: "a"

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: "b"

Referential boundary: The target chemical should be classified as Peroxy Acids by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Ka, pH 7)(Hydrowin) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Basic [0,10) AND No pKa value by Ionization at pH = 7.4

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Acidic [0,10) OR Acidic [30,40) OR Acidic [90,100] OR No pKb value by Ionization at pH = 7.4

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "g"

Similarity boundary:Target: CCN(CC)c1ccc2c(c1)o{+}(.O{-}C(C)=O)c1cc(N(CC)CC)ccc1n2
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 146 Da

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 637 Da

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of 3,7-bis(diethylamino)-5λ4-phenoxazin-5-ylium acetate was estimated to be 79.805 days, indicating that 3,7-bis(diethylamino)phenoxazin-5-ium acetate was non hydrolysable.
Executive summary:

Hydrolysis of 3,7-bis(diethylamino)phenoxazin-5-ium acetate was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 3,7-bis(diethylamino) phenoxazin-5-ium acetate was estimated to be 79.805 days, indicating that 3,7-bis(diethylamino)phenoxazin-5-ium acetate was non hydrolysable.

Description of key information

Hydrolysis of 3,7-bis(diethylamino)phenoxazin-5-ium acetate was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 3,7-bis(diethylamino) phenoxazin-5-ium acetate was estimated to be 79.805 days, indicating that 3,7-bis(diethylamino)phenoxazin-5-ium acetate was non hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
79.805 d

Additional information

Hydrolysis of 3,7-bis(diethylamino)phenoxazin-5-ium acetate was predicted using OECD QSAR toolbox version 3.3 (2017). The estimated half-life of 3,7-bis(diethylamino) phenoxazin-5-ium acetate was estimated to be 79.805 days, indicating that 3,7-bis(diethylamino)phenoxazin-5-ium acetate was non hydrolysable.