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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 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 75.25 L/kg (log Koc=1.8765)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde 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 6-Methoxy-2-naphthaldehyde (CAS No. 3453-33-6) were reviewed for the adsorption end point which are summarized as below:

 

In a prediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6). The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 75.25 L/kg (log Koc=1.8765)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde 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 6-Methoxy-2-naphthaldehyde (CAS no. 3453 -33 -6) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 781 (log Koc = 2.9 ± 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 6-Methoxy-2-naphthaldehyde has a moderate sorption to soil and therefore have slow migration potential to groundwater.

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 6-Methoxy-2-naphthaldehyde (CAS no. 3453 -33 -6) was estimated. The adsorption coefficient (Koc) value of substance 6-Methoxy-2-naphthaldehyde was estimated to be 897.35 (Log Koc = 2.952) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 6-Methoxy-2 -naphth aldehyde 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 chemical6-Methoxy-2-naphthaldehyde (CAS No. 3453 -33 -6)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 6-Methoxy-2-naphthaldehyde was estimated to be 642 (log Koc = 2.0807) (at 25 deg C). This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde 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 6-Methoxy-2-naphthaldehyde was estimated to be 476 L/kg (log Koc = 2.677).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 6-Methoxy-2-naphthaldehyde has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.

 

On the basis of above overall results for target chemical6-Methoxy-2-naphthaldehyde(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017), it can be concluded that the Koc value of test substance6-Methoxy-2-naphthaldehyderanges from75.25–897.35indicating that the test chemical6-Methoxy-2-naphthaldehydehas a low to moderate sorption to soil and sediment and therefore have moderate to slow migration potential to ground water.