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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 3.4 with logKow as the primary descriptor.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material : Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates
- 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:
78.111 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 ( not "g") )  )  and ("h" and ( not "i") )  )  and ("j" and ( not "k") )  )  and ("l" and ( not "m") )  )  and ("n" and ( not "o") )  )  and ("p" and "q" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Phosphates, Inorganic 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 >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acylation AND Acylation >> Acylation involving an activated (glucuronidated) ester group AND Acylation >> Acylation involving an activated (glucuronidated) ester group >> Arenecarboxylic Acid Esters by Protein binding by OASIS v1.4

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Inorganic Compound by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "e"

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

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as AN2 >> Nucleophilic addition reaction with cycloisomerization >> Hydrazine Derivatives by DNA binding by OASIS v.1.4

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Fused-Ring Primary Aromatic Amines OR Radical OR Radical >> Generation of ROS by glutathione depletion (indirect) by DNA binding by OASIS v.1.4

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic-CH AND Aromatic-H AND Benzene AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] AND No alert found AND Number of fused 6-carbon aromatic rings AND Tertiary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic-CH AND Aromatic-H AND Benzene AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] AND No alert found AND Number of fused 6-carbon aromatic rings AND Tertiary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aliphatic ether  [C-O-C] by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Alkyl substituent on aromatic ring AND Aromatic-CH AND Aromatic-H AND Benzene AND -CH2-  [linear] AND Ester   [-C(=O)-O-C] AND Methyl  [-CH3] AND No alert found AND Number of fused 6-carbon aromatic rings AND Tertiary amine by Bioaccumulation - metabolism alerts

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Sulfonic acid / salt -> aromatic attach by Bioaccumulation - metabolism alerts

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 252 Da

Domain logical expression index: "q"

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  Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates was estimated to be 78.1 days, indicating that it is not hydrolysable.
Executive summary:

Hydrolysis of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no. 63647 -35 -8) is predicted using OECD QSAR toolbox version 3.4 with logKow as the primary descriptor. The estimated half-life of  Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates was estimated to be 78.1 days, indicating that it is not hydrolysable.

Description of key information

Hydrolysis of Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS no. 63647 -35 -8) is predicted using OECD QSAR toolbox version 3.4 (2018) with logKow as the primary descriptor. The estimated half-life of  Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates was estimated to be 78.1 days, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
78.1 d

Additional information

Predicted data for the target chemical Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No.68647-35-8) and supporting study from authoritative database for its 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 3.4 with logKow as the primary descriptor, hydrolysis of test chemical Benzenamine, 4 -[(4 -aminophenyl)(4 -imino-2,5 -cyclohexadien-1 -ylidene)methyl]-, N-Me derivatives, molybdatesilicates (CAS No.68647 -35 -8) is predicted. The estimated half-life of chemical Benzenamine, 4 -[(4 -aminophenyl)(4 -imino-2,5 -cyclohexadien-1 -ylidene)methyl]-, N-Me derivatives, molybdatesilicates was estimated to be 78.1 days, indicating that it is not hydrolysable.

 

For the read across chemical fenpyroximate (CAS no. 134098-61-6), the half-life and base catalyzed hydrolysis rate constant of the read across chemical fenpyroximate (CAS no. 134098-61-6) was estimated using structure estimation method. The based catalyzed hydrolysis rate constant of fenpyroximate was determined to be 0.016 L/mol-sec, respectively with a corresponding half-lives of 13 and 1.3 years at pH 7 and 8, respectively. 

 

On the basis of the above results for target chemicalBenzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)methyl]-, N-Me derivatives, molybdatesilicates (fromOECD QSAR toolbox version 3.4, 2018) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the target chemical Benzenamine, 4 -[(4 -aminophenyl)(4 -imino-2,5 -cyclohexadien-1 -ylidene)methyl]-, N-Me derivatives, molybdatesilicates is not hydrolysable.