Castor oil, sulfated

Hydrolysis

Link to relevant study record(s)

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

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 (IUPAC name): Castor oil, sulfated
- Molecular formula: C57H101O18S3Na3
- Molecular weight: 1239.5749 g/mol
- Smiles notation: CCCCCCC(OS(=O)(=O)[O-])C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CC(OS(=O)(=O)[O-])CCCCCC)COC(=O)CCCCCCC/C=C\CC(OS(=O)(=O)[O-])CCCCCC.[Na+].[Na+].[Na+]
- InChI: 1S/C57H104O18S3.3Na/c1-4-7-10-31-40-51(73-76(61,62)63)43-34-25-19-13-16-22-28-37-46-55(58)70-49-54(72-57(60)48-39-30-24-18-15-21-27-36-45-53(75-78(67,68)69)42-33-12-9-6-3)50-71-56(59)47-38-29-23-17-14-20-26-35-44-52(74-77(64,65)66)41-32-11-8-5-2;;;/h25-27,34-36,51-54H,4-24,28-33,37-50H2,1-3H3,(H,61,62,63)(H,64,65,66)(H,67,68,69);;;/q;3*+1/p-3/b34-25-,35-26-,36-27-;;;
- Substance type: Organic
- Physical state: Liquid

Radiolabelling:

not specified

Analytical monitoring:

not specified

Estimation method (if used):

HYDROWIN v2.00

Positive controls:

not specified

Negative controls:

not specified

Transformation products:

not specified

Key result

pH:

7

Temp.:

25 °C

DT50:

1.51 yr

Type:

other: estimated data

Remarks on result:

other: Hydrolysis rate constant is 0.1455 L/mol-sec

Key result

pH:

8

Temp.:

25 °C

DT50:

55.135 d

Type:

other: estimated data

Remarks on result:

other: Hydrolysis rate constant is 0.1455 L/mol-sec

HYDROWIN Program (v2.00) Results:

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

SMILES : CCCCCCC(OS(=O)(=O)O([Na]))CC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC(OS(=

O)(=O)O([Na]))CCCCCC)COC(=O)CCCCCCCC=CCC(OS(=O)(=O)O([Na]))CCCCCC

CHEM : Castor oil, sulfated

MOL FOR: C57 H101 O18 S3 Na3

MOL WT : 1239.58

--------------------------- 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-CH2-O-CH3

Kb hydrolysis at atom # 24: 6.204E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-

** R2: iso-Propyl-

Kb hydrolysis at atom # 30: 2.141E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2 ** R1: n-Octyl-

** R2: -CH2-CH2-O-CH3

Kb hydrolysis at atom # 57: 6.204E-002 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec

Kb Half-Life at pH 8: 55.135 days

Kb Half-Life at pH 7: 1.510 years

Validity criteria fulfilled:

not specified

Conclusions:

The estimated half-life of Castor oil, sulfated was determined to be 1.510 years at pH 7.0 and 55.135 days at pH 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Executive summary:

HYDROWIN v2.00 program of Estimation Programs Interface prediction model was used to predict the hydrolysis half-life of test compound Castor oil, sulfated (CAS No. 8002 -33 -3). The estimated half-life of Castor oil, sulfated was determined to be 1.510 years at pH 7.0 and 55.135 days at pH 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Description of key information

HYDROWIN v2.00 program of Estimation Programs Interface prediction model (2018) was used to predict the hydrolysis half-life of test compound Castor oil, sulfated (CAS No. 8002 -33 -3). The estimated half-life of Castor oil, sulfated was determined to be 1.510 years at pH 7.0 and 55.135 days at pH 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

Key value for chemical safety assessment

Half-life for hydrolysis:

1.51 yr

at the temperature of:

25 °C

Additional information

Predicted data for the target chemical Castor oil, sulfated (CAS No. 8002-33-3) and various supporting weight of evidence studies for its structurally and functionally similar read across substance were reviewed for the hydrolysis end point which are summarized as below:

 

For target chemicalCastor oil, sulfated(CAS No. 8002-33-3), HYDROWIN v2.00 program of Estimation Programs Interface (modelling database, 2018) prediction model was used to predict the hydrolysis half-life of test compoundCastor oil, sulfated. The estimated half-life of Castor oil, sulfated was determined to be 1.510 years at pH 7.0 and 55.135 days at pH 8.0 (at 25ᵒC) respectively, indicating that it is not hydrolysable.

 

In a supporting weight of evidence study from authoritative database (2017), the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical. The second order hydrolysis rate constant was determined to be 0.15L/mol-sec with a corresponding half-lives of 1.5 yrs and 55 days at pH 7 and 8, respectively.

 

For the test chemical, the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method (authoritative database, 2016). The second order hydrolysis rate constant of test chemical was determined to be 0.077 L/mol-sec with a corresponding half-lives of 2.8 yrs and 104 days at pH 7 and 8, respectively.

 

In an another supporting weight of evidence study from authoritative database (2016),the half-life and base catalyzed second order hydrolysis rate constant was determined using a structure estimation method of the test chemical. The second order hydrolysis rate constant of test chemical was determined to be 0.15L/mol-sec with a corresponding half-lives of 1.5 yrs and 55 days at pH 7 and 8, respectively.

 

On the basis of the above results for target chemical Castor oil, sulfated (from modelling database, 2018), it can be concluded that the test chemical Castor oil, sulfated is not hydrolysable.