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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 4-tert-butylcyclohexanol (CAS No. 98 -52 -2). The soil adsorption coefficient i.e Koc value of 4-tert-butylcyclohexanol was estimated to be 77.25 L/kg (log Koc=1.8879) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-tert-butylcyclohexanol 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 4-tert-Butylcyclohexanol (CAS No. 98-52-2) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using the KOCWIN 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 4-tert-butylcyclohexanol (CAS No. 98 -52 -2). The soil adsorption coefficient i.e Koc value of 4-tert-butylcyclohexanol was estimated to be 77.25 L/kg (log Koc=1.8879) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 4-tert-butylcyclohexanol 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 4-tert-butylcyclohexanol (CAS no. 98 -52 -2) was estimated using ChemSpider Database(ChemSpider, 2017). The adsorption coefficient (Koc) value of test substance 4-tert-butylcyclohexanol was estimated to be 1007.59 (Log Koc = 3.00) at both pH 5.5 and 7.4, respectively.This Koc value indicates that the substance 4-tert-butylcyclohexanol has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

Additional soil adsorption coefficient i.e Koc value of test chemical4-tert-butylcyclohexanol (CAS No. 98 -52 -2)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 4-tert-butylcyclohexanol was estimated to be 1150 (log Koc = 3.06) at pH range 1-10, respectively (at 25 deg C). This Koc value indicates that the substance 4-tert-butylcyclohexanol 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 4-tert-butylcyclohexanol was estimated to be 234 L/kg (log Koc = 2.369).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 4-tert-butylcyclohexanol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical Borneol (CAS no. 507-70-0),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical Borneol (CAS no. 507-70-0). The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance Borneol was estimated to be 76 (Log Koc = 1.88). This Koc value indicates that the substance Borneol 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 chemical 4-tert-Butylcyclohexanol (from EPI suite,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance 4-tert-Butylcyclohexanol ranges from 77.25–1150 indicating that the test chemical 4-tert-Butylcyclohexanol has a low to moderate to strong sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.