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Adsorption/desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-(2,2-dichloroethenyl)-2,2- dimethylcyclopropane-1-carbonyl chloride (CAS No. 52314 -67 -7). The soil adsorption coefficient i.e Koc value of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated to be 62.3 L/kg (log Koc=1.7945)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane -1-carbonyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

Additional information

Adsorption/desorption

Various predicted data for the target compound 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride(CAS No. 52314-67-7) were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using the KOCWIN Model(v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated to be 62.3 L/kg (log Koc=1.7945)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane -1-carbonyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1439 (log Koc=3.2 ± 1.0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

In another prediction done using ChemSpider Database (2017), the Soil Adsorption Coefficient i.e Koc value of test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS no. 52314 -67 -7) was estimated to be 1965.25 (Log Koc = 3.293) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical3-(2,2-dichloroethenyl)-2,2-dimethyl cyclopropane-1-carbonyl chloride (CAS No. 52314 -67 -7)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride was estimated to be 1140 (log Koc = 3.056) (at 25 deg C). This Koc value indicates that the substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

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 adsorption coefficient i.e KOC for test substance 3 -(2,2 -dichloroethenyl)-2,2 -dimethylcyclo propane-1 -carbonyl chloride was estimated to be 213 L/kg (log Koc = 2.328).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

On the basis of above overall results for target chemical3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chlorideranges from 62.3 –1965.25 indicating that the test chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride has a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.