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Hydrolysis

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Reference
Endpoint:
hydrolysis
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to
Guideline:
other: Modeling database
Principles of method if other than guideline:
Data is from HYDROWIN v2.00 of EPI suite
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): 2-hydroxypropyl octadec-9-enoate
- Molecular formula: C21H40O3
- Molecular weight : 340.544 g/mol
- Smiles notation : C(CC(OC[C@@H](C)O)=O)CCCCC\C=C\CCCCCCCC
- InChl : 1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h10-11,20,22H,3-9,12-19H2,1-2H3/b11-10+
- Substance type:Organic
- Physical state:Liquid
Radiolabelling:
not specified
Analytical monitoring:
not specified
Estimation method (if used):
HYDROWIN v2.00
Transformation products:
not specified
Key result
pH:
7
Temp.:
25 °C
DT50:
7.711 yr
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.02848 L/mol-sec
Key result
pH:
8
Temp.:
25 °C
DT50:
281.632 d
Type:
other: estimated
Remarks on result:
other: Hydrolysis rate constant is 0.02848 L/mol-sec

HYDROWIN Program (v2.00) Results:

================================

SMILES : O=C(OCC(O)C)CCCCCCCC=CCCCCCCCC

CHEM : 9-Octadecenoic acid (Z)-, monoester with 1,2-propanediol

MOL FOR: C21 H40 O3

MOL WT : 340.55

--------------------------- 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: n-Octyl-

** R2: -CH2-CH3

Kb hydrolysis at atom # 2: 2.848E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

Validity criteria fulfilled:
not specified
Conclusions:
The estimated half-life of 2-hydroxypropyl octadec-9-enoate was estimated to be 7.711 yrs and 281.632 days at pH 7 and 8 (at 25 deg C) respectively, indicating that it is not rapidly hydrolysable.
Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound

2-hydroxypropyl octadec-9-enoate (CAS No. 1330 -80 -9). The estimated half-life of 2-hydroxypropyl octadec-9-enoate was estimated to be 7.711 yrs and 281.632 days at pH 7 and 8 (at 25ᵒC) respectively, indicating that it is not rapidly hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound

2-hydroxypropyl octadec-9-enoate (CAS No. 1330 -80 -9). The estimated half-life of 2-hydroxypropyl octadec-9-enoate was estimated to be 7.711 yrs and 281.632 days at pH 7 and 8 (at 25ᵒC) respectively, indicating that it is not rapidly hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:
7.711 yr
at the temperature of:
25 °C

Additional information

Predicted data for the target chemical 2-hydroxypropyl octadec-9-enoate (CAS No. 1330-80-9) and various studies from authoritative database for its read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

For target chemical 2 -hydroxypropyl octadec-9 -enoate (CAS No. 1330 -80 -9), HYDROWIN v2.00 program of Estimation Programs Interface (EPI Suite, 2017) prediction model was used to predict the hydrolysis half-life of test compound 2 -hydroxypropyl octadec-9-enoate. The estimated half-life of 2-hydroxypropyl octadec-9-enoate was estimated to be 7.711 yrs and 281.632 days at pH 7 and 8 (at 25ᵒC) respectively, indicating that it is not rapidly hydrolysable.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2016), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical methyl dodecanoate (CAS no. 111 -82 -0). The second order hydrolysis rate constant was determined to be 0.030L/mol-sec with a corresponding half-lives of 7.3 yrs and 270 days at pH 7 and 8, respectively.

 

In an another weight of evidence study of read across chemical 6 -O-palmitoylascorbic acid (CAS no. 137 -66 -6) from authoritative database (HSDB, 2016), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the read across chemical 6 -O-palmitoylascorbic acid. The second order hydrolysis rate constant was determined to be 0.0285L/mol-sec with a corresponding half-lives of 7.7 yrs and 280 days at pH 7 and 8, respectively.

 

On the basis of the above results for target chemical 2-hydroxypropyl octadec-9-enoate(from EPI suite, 2017) and for its read across substance (from authoritative database HSDB, 2016), it can be concluded that the chemical 2 -hydroxypropyl octadec-9 -enoate is not hydrolysable.