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Adsorption / desorption

KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C). This Koc value indicates that the substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.

Additional information

Adsorption / desorption

Various predicted data for the target compound (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082-24-3) were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical (1R-(1alpha,2alpha,5beta, 8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3). The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 7448 L/kg (log Koc=3.8720) by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS no. 57082 -24 -3) was estimated (ChemSpider Database, 2017). The adsorption coefficient (Koc) value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate was estimated to be 18479.05 (Log Koc = 4.266) at both pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate (CAS No. 57082 -24 -3)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo [6.3.1.02,5]dodecanyl acetate was estimated to be 21700 (log Koc = 4.336) at pH range 1 -10, respectively (at 25 deg C).

 

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 (1R-(1alpha,2alpha,5beta,8beta))-4,4,8 -Trimethyltricyclo[6.3.1.02,5] dodecanyl acetate was estimated to be 5390 L/kg (log Koc = 3.731).The predicted KOC result based on the 5 OECD principles.

 

On the basis of above overall results for target chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate(from EPI suite,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetateranges from 5390–21700 indicating that the test chemical (1R-(1alpha,2alpha,5beta,8beta))-4,4,8-Trimethyltricyclo[6.3.1.02,5]dodecanyl acetate has a strong sorption to soil and sediment and therefore have negligible to slow migration potential to ground water.