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Environmental fate & pathways

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
Qualifier:
according to
Guideline:
other: refer principle below
Principles of method if other than guideline:
The prediction was done by using OECD QSAR tool box v3.3
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material: 4-methoxyphenylacetone
- IUPAC name: 1-(4-methoxyphenyl)acetone
- Molecular formula: C10H12O2
- Molecular weight: 164.203 g/mole
- Smiles : c1(ccc(OC)cc1)CC(C)=O
- Inchl: 1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
- Substance type: Organic
- Physical state: Colorless, oily liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Transformation products:
not specified
Key result
Temp.:
25 °C
DT50:
59.947 d
Type:
not specified
Remarks on result:
other: other details not available

Estimation method: Takes average value from the 7 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" )  and "j" )  and "k" )  and ("l" and ( not "m") )  )  and ("n" and "o" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Nucleophilic addition AND Nucleophilic addition >> Addition to carbon-hetero double bonds AND Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones by Protein binding by OASIS v1.3

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)

Domain logical expression index: "c"

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

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Very strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "f"

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

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 7) ONLY

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as weeks - months by Biodeg ultimate (Biowin 3) ONLY

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Aryl AND Ether AND Ketone by Organic Functional groups ONLY

Domain logical expression index: "k"

Similarity boundary:Target: CC(=O)Cc1ccc(OC)cc1
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as N-Alkyl-N'-phenyl-p-phenylenediamine (Hemolytic anemia with methemoglobinemia) Rank B OR Tamoxifen (Hepatotoxicity) Alert by Repeated dose (HESS)

Domain logical expression index: "n"

Parametric boundary:The target chemical should have a value of Molecular weight which is >= 126 Da

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of Molecular weight which is <= 220 Da

Validity criteria fulfilled:
not specified
Conclusions:
The half life of hydrolysis of test chmeical 1-(4-methoxyphenyl)acetone (CAS no. 122-84-9) was estimated to be 59.94 days. On the basis of this half life value it can be concluded that test chemical 1-(4-methoxyphenyl)acetone is not hydrolysable.
Executive summary:

The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) was estimated by using OECD QSAR tool box v3.3 by considering seven closest read across chemicals with log KOw as primary descriptor. The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no. 122-84-9) was estimated to be 59.94 days. On the basis of this half life value it can be concluded that test chmeical 1-(4-methoxyphenyl)acetone is not hydrolysable.

Description of key information

The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) was estimated by using OECD QSAR tool box v3.3 by considering seven closest read across chemicals with log KOw as primary descriptor. The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no. 122-84-9) was estimated to be 59.94 days. On the basis of this half life value it can be concluded that test chmeical 1-(4-methoxyphenyl)acetone is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
59.94 d
at the temperature of:
25 °C

Additional information

Predicted data study for target chemical 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) and experimental study for its structurally similar read across chemical have been studied and their results are summarized below for hydrolysis in water endpoint.

In a predicted data study the half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no.122 -84 -9) was estimated by using OECD QSAR tool box v3.3 by considering seven closest read across chemicals with log KOw as primary descriptor. The half life of hydrolysis of test chemical 1-(4-methoxyphenyl)acetone (CAS no. 122-84-9) was estimated to be 59.94 days. On the basis of this half life value it can be concluded that test chemical 1-(4-methoxyphenyl)acetone is not hydrolysable.

Next study was experimental study done from authoritative database (HSDB, 2017) in this study the half life of hydrolysis of read across chemical 2-(4-chlorophenoxy)acetic acid (CAS no. 122-88-3) was determined to be > 30 days at pH 5, 7 and 9. On the basis of this half life value it is concluded that read across chemical is not hydrolysable i.e., stable to hydrolysis in water.

On the basis of both the studies mentioned above it can be concluded that test chemical1-(4-methoxyphenyl)acetone is not hydrolysable i.e., it is stable to hydrolysis.