Methyltrioctylammonium chloride

Endpoint summary

Description of key information

Stability:

Hydrolysis:

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.

Biodegradation:

Biodegradation in water

The test item Methyltrioctylammonium chloride (CAS No.5137-55-3) undergoes 20.94 % biodegradation after 28 days in the test condition. Thus, the test item was considered to be primary inherently biodegradable in nature.

Bioaccumulation:

Bioaccumulation: aquatic/sediments:

Using BCFBAF Program (v3.00) model of EPI suite 2017 the estimated bio concentration factor (BCF) for Methyltrioctylammonium chloride (CAS No.5137-55-3) is 70.79 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemicalMethyltrioctylammonium chloride  is non bioaccumulative in food chain.

Transport and distribution:

Adsorption/desorption:

The Adsorption Coefficient of test substance Methyltrioctyl ammonium chloride (CAS no. 5137-55-3) was determined as per the HPLC method (OECD Guideline-121). The Log Koc value was determined to be 2.268  dimensionless at 25°C. Thus based on the result it is concluded that the test substance Methyltrioctyl ammonium chloride  has a  low sorption to soil and sediment and therefore has moderate migration potential to ground water.

Additional information

Stability:

Hydrolysis:

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.

Biodegradation:

Biodegradation in water

42-days Closed Bottle test following the OECD guideline 301 D to determine the ready biodegradability of the test item Methyltrioctylammonium chloride (CAS No.5137 -55 -3) (Experimental study report, 2018). The study was performed at a temperature of 20°C. The test system included control, test item and reference item. Polyseed were used for this study. 1 polyseed capsule were added in 500 ml D.I water and then stirred for 1 hour for proper mixing and functioning of inoculum. This gave the bacterial count as 107 to 108 CFU/ml. At the regular interval microbial plating was also performed on agar to confirm the vitality and CFU count of microorganism. The concentration of test and reference item (Sodium Benzoate) chosen for both the study was 4 mg/L, while that of inoculum was 32 ml/l. OECD mineral medium was used for the study. ThOD (Theoretical oxygen demand) of test and reference item was determined by calculation. % degradation was calculated using the values of BOD and ThOD for test item and reference item. The % degradation of procedure control (reference item) was also calculated using BOD & ThOD and was found to be 79.51%. Degradation of Sodium Benzoate exceeds 34.33% on 7 days & 61.44% on 14th day. The activity of the inoculum was thus verified and the test can be considered as valid. The BOD42 value of test chemical Methyltrioctylammonium chloride was observed to be 0.62 mgO2/mg. ThOD was calculated as 2.96 mgO2/mg. Accordingly, the % degradation of the test item after 42 days of incubation at 20 ± 1°C according to Closed Bottle test was determined to be 20.94%. Based on the results, the test item, under the test conditions,was considered to be primary inherently biodegradable in nature.

 

Bioaccumulation:

Bioaccumulation: aquatic/sediments:

Predicted data from three different sources for the target compound Methyltrioctylammonium chloride (CAS No.5137-55-3) and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which is summarized as below:

 

In aprediction done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite, 2017) the estimated bio concentration factor (BCF) for Methyltrioctylammonium chloride (CAS No.5137-55-3) was estimated to be 70.79 L/kg wet-wt at 25 deg. c

 

Another prediction done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development/I-lab predictive model in this study the Bio-concentration Factor at range pH 1-14 of the chemical Methyltrioctylammonium chloride (CAS no.5137 -55 -0) estimated to be 58.4 dimensionless.

 

Next prediction was done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application)  V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical)  the bioaccumulation i.e BCF for test substance Methyltrioctylammonium chloride (CAS no.5137 -55 -3) was estimated to be 221 dimensionless . The predicted BCF result was based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database ( J check, 2017) of test chemical bioaccumulation test was conducted for 8 weeks for determination the bioconcentration factor (BCF) of read across chemical  on test organism Cyprinus carpio. The vehicle used was HCO-40 at first Concentration area 0.5 mg/L and second concentration area 0.05 mg/L. Recovery ratio used was test water at 1st concentration area : 91.1 % and at 2nd concentration area : 101 %, Fish : 97.4 %, and Limit of detection of Test water was at 1st concentration area : 0.001 mg/L, 2nd concentration area : 0.0001 mg/L, Fish : 0.01 mg/L. Nominal concentrations used was 1st Concentration area: 0.05 mg/L (w/v), 2nd Concentration area: 0.005 mg/L (w/v) and Range finding study was carried out on Rice fish (Oryzias latipes) TLm(48h) 5.1 ppm(w/v). The lipid content of fish was 5.1 %. Thus according to static Fish Test the BCF value for test chemical was observed to be 23-101 L/kg at dose concentration 0.05 mg/L and 25-143 L/kg at dose concentration 0.005 mg/L on test organism Cyprinus carpio during 8 weeks period. These BCF values indicate that the test substance is not bioaccumulative in fish and food chain as these values are far less than 2000 criteria.

 

In another supporting weight of evidence study from authoritative database Hazardous Substance Data Bank (HSDB, 2017) the BCF value of test chemical estimated was 71 dimensionless by using log Kow of 3.80 and regression derived equation and it is far less than 2000 criteria so it is concluded that test chemical is non bioaccumulative.

 

On the basis of above results for target chemical Methyltrioctylammonium chloride (CAS No.5137-55-3) , it can be concluded that the BCF value of test substance Methyltrioctylammonium chloride ranges from 58.4 to 221 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the test chemical Methyltrioctylammonium chloride is expected to be non-bioaccumulative in the food chain. 

 

Transport and distribution:

Adsorption/desorption:

The adsorption coefficient Koc in soil and in sewage sludge of test chemical Methyltrioctyl ammonium chloride (CAS no. 5137-55-3) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 . The reference substances were chosen according to functional similarity with the test substance and calibration graph prepared.The reference substances were Acetanilide, 4-chloroaniline, 4-methylaniline(p-Tolouidine), N-methylaniline, p-toluamide, Aniline,2,5-Dichloroaniline, 4-nitrophenol, 2 - nitrophenol, 2-nitrobenzamide, 3-nitrobenzamide, Nitrobenzene, 4-Nitrobenzamide, 1-naphthylamine, 1-naphtol, Direct Red 81, Benzoic acid methylester, Carbendazim, Benzoic acid phenylester, Xylene, Ethylbenzene, Toluene, Naphthalene, 1,2,3-trichlorobenzene, Pentachlorophenol,Phenol, N,N-dimethylbenzamide, 3,5-dinitrobenzamide, N-methylbenzamide, Benzamide, phenanthrene, DDT having Koc value ranging from 1.25 to 5.63

The Log Koc value was determined to be 2.268 dimensionless at 25°C.

 

Thus based on the result it is concluded that the test substance has a low sorption to soil and sediment and therefore has moderate migration potential to ground water.