Methyltrioctylammonium chloride

Hydrolysis

Link to relevant study record(s)

Reference

Endpoint:

hydrolysis

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

data from handbook or collection of data

Remarks:

read across substances

Justification for type of information:

Data for the target chemical is summarized based on the structurally similar read across chemicals

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Qualifier:

according to guideline

Guideline:

other: Refer principle below

Principles of method if other than guideline:

1. To estimate hydrolysis rate constant and Half life of hydrolysis at pH 7 and 8 of test chemical by using structure estimation method and base catalysed second order reaction.
2. Determination of base catalyzed second order hydrolysis rate constant and half-life of test chemical

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material: Methyltrioctylammonium chloride
- IUPAC name: Methyltrioctyl ammonium chloride
- Molecular formula: C25H54ClN
- Molecular weight: 404.162 g/mole
- Smiles :[N+](CCCCCCCC)(CCCCCCCC)(CCCCCCCC)C.[ClH-]
- Inchl: 1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
- Substance type: Organic
- Physical state: Viscous liquid (colorless to yellow)

Radiolabelling:

not specified

Analytical monitoring:

not specified

Transformation products:

not specified

Hydrolysis rate constant:

0.029 s-1

Type:

second order

Remarks on result:

other: other details not available

pH:

7

DT50:

7.7 yr

Type:

second order

Remarks on result:

other: other details not available

pH:

8

DT50:

280 d

Type:

second order

Remarks on result:

other: other details not available

pH:

7

Temp.:

25 °C

DT50:

2.8 yr

Type:

second order

Remarks on result:

other: Hydrolysis rate constant is 0.077 L/mol-sec.

pH:

8

Temp.:

25 °C

DT50:

104 d

Type:

second order

Remarks on result:

other: Hydrolysis rate constant is 0.077 L/mol-sec.

Validity criteria fulfilled:

not specified

Conclusions:

The hydrolysis rate constant of test chemical obtained was in range of 0.0285 - 0.077 L/mol/sec by structure estimation method and reaction was second order reaction. The half life of hydrolysis obtained at pH 7 was in range of 2.8 - 7.7 years and at pH 8 was in range 104- 280 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that test chemical shows negligible hydrolysis.

Executive summary:

Half life of Hydrolysis of test chemical was estimated for Methyltrioctyl ammonium chloride (CAS no. 5137 -55 -3) using experimental data from structurally and functionally similar read across chemicals. The studies are as mentioned below:

In first experimental study the hydrolysis rate constant of chemical obtained was 0.0285 L/mol/sec by structure estimation method and second order reaction. The half life of hydrolysis obtained at pH 7 was 7.7 years and at pH 8 was 280 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that test chemical shows negligible hydrolysis.

In next study 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 0.077L/mol-sec with a corresponding half-lives of 2.8 yrs and 104 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the chemical is not hydrolysable.

By considering results of both the studies mentioned above it can be concluded that test chemical Methyltrioctyl ammonium chloride is not hydrolysable.

Description of key information

The hydrolysis rate constant of test chemical obtained was  in range of 0.0285 - 0.077 L/mol/sec by structure estimation method  and reaction was second order reaction. The half life of hydrolysis obtained at pH 7 was in range of 2.8 - 7.7 years  and at pH 8 was in range 104-  280 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that test chemical shows negligible hydrolysis.

Key value for chemical safety assessment

Half-life for hydrolysis:

7.7 yr

at the temperature of:

25 °C

Additional information

Half life of Hydrolysis of test chemical was estimated for Methyltrioctyl ammonium chloride(CAS no. 5137 -55 -3) using experimental data from structurally and functionally similar read across chemicals. The studies are as mentioned below:

In first experimental study the hydrolysis rate constant of chemical obtained was 0.0285 L/mol/sec by structure estimation method and second order reaction. The half life of hydrolysis obtained at pH 7 was 7.7 years and at pH 8 was 280 days. Since half life of hydrolysis at both pH is more than 10 days so it is concluded that test chemical shows negligible hydrolysis.

In next study 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 0.077L/mol-sec with a corresponding half-lives of 2.8 yrs and 104 days at pH 7 and 8, respectively. Based on the half-life values, it is concluded that the chemical is not hydrolysable.

By considering results of both the studies mentioned above it can be concluded that test chemical Methyltrioctyl ammonium chloride is not hydrolysable.