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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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
EpiSuite v4.11, US EPA, 2012

2. MODEL (incl. version number)
HYDROWIN v2.00

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(O)(C#CC(C)(O)CC(C)C)CC(C)C
CC(CC(C)C)(C#CC(C)(O)CC(C)C)OCCO
OCCOCCOC(C)(CC(C)C)C#CC(C)(O)CC(C)C
CC(CC(C)C)(C#CC(C)(CC(C)C)OCCO)OCCO
CC(C)CC(C)(O)C#CC(C)(CC(C)C)OCCOCCOCCO
OCCOCCOC(C)(CC(C)C)C#CC(C)(CC(C)C)OCCO
CC(C)CC(C)(O)C#CC(C)(CC(C)C)OCCOCCOCCOCCO
CC(C)CC(C)(OCCO)C#CC(C)(CC(C)C)OCCOCCOCCO
OCCOCCOC(C)(CC(C)C)C#CC(C)(CC(C)C)OCCOCCO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: hydrolysis
- in a first step, the presence of hydrolysable groups is checked (esters, carbamates, epoxides, halomethanes, alkyl halides, Acyl Halides, Alkoxysilanes, Amides, Anhydrides, Benzyl Halides, Carbamate (=N-O-C(=O)-N), Carbamate (N-N- type), Carbamate (N-N= type), Carbamate (-C-O-C(=O)-N-S-), Carbamate (-C(=O)-N-C(=O)-O-C), Carbonates, Carbonyl Urea, Cyclic Esters, Dithiocarbamates, Dithiocarbonate, Haloamines, Halogenated Silanes, Isocyanates, Isothiocyanates, N-Phenyl Imides, Organo-Aluminum, Organo-Lithium, Organo-Magnesium, Organo-Potassium, Organo-Sodium, Oximes, Phosphorus Esters, Sulfonyl Halide (aliphatic), Sulfonyl Halide (aromatic), Sulfonyl Ureas, Thiocarbamate, Thioester [-C-C(=O)-S-C-], Thioester [-C-C(=S)-O-C-], Urea (Normal))

5. APPLICABILITY DOMAIN
- Descriptor domain: Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that aqueous hydrolysis estimates are less accurate for compounds that have a functional group(s) or other structural features not represented in the training set.

6. ADEQUACY OF THE RESULT
Currently, this program cannot estimate a hydrolysis rate constant for the type of chemical structure entered. Only Esters, Carbamates, Epoxides, Halomethanes (containing 1-3 halogens), specific Alkyl Halides & Phosphorus Esters can be estimated. When present, various hydrolyzable compound-types will be identified.
No hydrolysable groups were identified, thus, the substance is considered to be hydrolytically stable.

Principles of method if other than guideline:
estimation using Episuite V4.11, HYDROWIN v2.00
GLP compliance:
no
Remarks:
not applicable for in silico study
Transformation products:
no
Remarks on result:
other: no hydrolysable groups were identified
Conclusions:
No hydrolysable groups were identified, thus, the substance is considered to be hydrolytically stable.

Description of key information

 The substance is considered to be hydrolytically stable (EpiSuite v4.11, Hydrowin v2.00).

Key value for chemical safety assessment

Additional information