(octahydro-4,7-methano-1H-indenyl)methyl acrylate

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2018

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 adequate and reliable documentation / justification

Justification for type of information:

A QSAR calculation of hydrolysis of the test item with HYDROWIN 2.00 (US-EPA, 2010) was applied as a screening tool.

Given the results obtained (half-lives > 1 year at pH 7 and 8 and at 25°C), it was considered that it would not be useful to investigate this degradation process more precisely by running an experiment based on the OECD TG 111, as abiotic degradation is not considered a significant degradation pathway for the test item.

Principles of method if other than guideline:

The Aqueous Hydrolysis Rate Program (HYDROWIN v2.00) estimates aqueous hydrolysis rate constants for the following chemical classes: esters, carbamates, epoxides, halomethanes, selected alkyl halides and phosphorus esters. HYDROWIN estimates acid- and base-catalyzed rate constants.

GLP compliance:

not specified

Radiolabelling:

no

Analytical monitoring:

no

Positive controls:

no

Negative controls:

no

Transformation products:

not measured

Key result

pH:

8

Temp.:

25 °C

DT50:

1.605 yr

Type:

not specified

Key result

pH:

7

Temp.:

25 °C

DT50:

16.047 yr

Type:

not specified

The results report is detailed below:

 

SMILES : O=C(OCC(C(C(CC1C2)C2)C1C3)C3)C=C

CHEM :

MOL FOR: C14 H20 O2

MOL WT : 220.31

--------------------------- HYDROWIN v2.00 Results ---------------------------

NOTE: Fragment(s) on this compound are NOT available from the fragment

library. Substitute(s) have been used!!! Substitute R1, R2, R3,

or R4 fragments are marked with double astericks "**".

ESTER: R1-C(=O)-O-R2 R1: -CH=CH2

093962-84-6 ** R2: -CH2-cyclohexyl

Kb hydrolysis at atom # 2: 1.369E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 1.369E-002 L/mol-sec

Kb Half-Life at pH 8: 1.605 years

Kb Half-Life at pH 7: 16.047 years

Kb hydrolysis at atom # 2: 1.369E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 1.369E-002 L/mol-sec

Kb Half-Life at pH 8: 1.605 years

Kb Half-Life at pH 7: 16.047 years

Validity criteria fulfilled:

not applicable

Conclusions:

The QSAR hydrolysis calculation for the test item with the program HYDROWIN resulted in half-lives > 1 year at pH 7 and 8 and at 25°C (respective estimated half-lives: 1.605 year, 16.047 years). Therefore, it is not expected that hydrolysis is a significant degradation pathway for this test substance and no further investigation is deemed necessary.

Executive summary:

As a screening tool, a QSAR hydrolysis calculation for the test item with HYDROWIN 2.00 (US-EPA, 2010) was applied. This resulted in half-lives > 1 year at pH 7 and 8 and at 25°C (respective estimated half-lives: 1.605 year, 16.047 years). Therefore, it is not expected that hydrolysis is a significant degradation pathway for this test substance and no further investigation is deemed necessary.

Description of key information

As a screening tool, a QSAR hydrolysis calculation for the test item with HYDROWIN 2.00 (US-EPA, 2010) was applied.

This resulted in half-lives > 1 year at pH 7 and 8 and at 25°C (respective estimated half-lives: 1.605 year, 16.047 years). Therefore, it is not expected that hydrolysis is a significant degradation pathway for this test substance and no further investigation is deemed necessary.

Key value for chemical safety assessment

Half-life for hydrolysis:

16.047 yr

at the temperature of:

25 °C

Additional information

As a conservative approach, the worst-case half-life of 16.047 years at pH 7 and 25 °C was selected for chemical safety assessment.