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Environmental fate & pathways

Hydrolysis

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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:
The supporting QMRF report has been attached
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
Specific details on test material used for the study:
- Name of test material: Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-)
- Molecular formula: C30H18FeN3O6.Na
- Molecular weight: 595.3222 g/mol
- Smiles notation: [Na+].[Fe+2].[O-]\N=C\1/C(=O)C=Cc2ccccc12.[O-]\N=C\3/C(=O)C=Cc4ccccc34.[O-]\N=C\5/C(=O)C=Cc6ccccc56
- InChI: 1S/3C10H7NO2.Fe.Na/c3*12-9-6-5-7-3-1-2-4-8(7)10(9)11-13;;/h3*1-6,13H;;/q;;;+2;+1/p-3/b3*11-10-;;
- 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
DT50:
61.208 d
Type:
other: estimated data
Remarks on result:
other: Other details not known

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" and "k" )  )

Domain logical expression index: "a"

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

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyloxime derivative [C(=O)C=NO-] OR Iron [Fe] OR Ketone in a ring, olefinic aromatic attach OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, nitrogen attach [-O-] by Organic functional groups (US EPA) ONLY

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Diketone OR Fused carbocyclic aromatic OR Ketoxime derivatives OR Overlapping groups OR Quinoid compounds by Organic Functional groups (nested) ONLY

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aryl OR Cycloketone OR Diketone OR Fused carbocyclic aromatic OR Ketoxime derivatives OR Quinoid compounds 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 Moderate by Hydrolysis half-life (pH 6.5-7.4) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 6) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Diketone AND Fused carbocyclic aromatic AND Ketoxime derivatives AND Overlapping groups AND Quinoid compounds by Organic Functional groups (nested) ONLY

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 249 Da

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 596 Da

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated to be 61.2 days, indicating that it is not hydrolysable.
Executive summary:

Hydrolysis of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS no. 16143 -80 -9) is predicted using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor. The estimated half-life of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated to be 61.2 days, indicating that it is not hydrolysable.

Description of key information

Hydrolysis of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS no. 16143 -80 -9) is predicted using OECD QSAR toolbox version 3.3 (2018) with logKow as the primary descriptor. The estimated half-life of Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated to be 61.2 days, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
61.2 d

Additional information

Predicted data for the target chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS No. 16143-80-9) and supporting study from authoritative database for its structurally and functionally similar read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

In a prediction done by SSS (2018) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, hydrolysis of test chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (CAS no. 16143-80-9) is predicted. The estimated half-life of chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) was estimated to be 61.2 days.

 

For the read across chemical benzyl (2E)-3-phenylprop-2-enoate (CAS no. 103-41-3),the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical benzyl (2E)-3-phenylprop-2-enoate. The second order hydrolysis rate constant of benzyl (2E)-3-phenylprop-2-enoate was determined to be 0.038L/mol-sec with a corresponding half-lives of 6 yrs and 211 days at pH 7 and 8, respectively.

 

On the basis of the above results for target chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) (fromOECD QSAR toolbox version 3.3, 2018) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the target chemical Sodium tris(1,2-naphthoquinone 1-oximato-O,O')ferrate(1-) is not hydrolysable.