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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 1,5 -bis(cyclo hexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene -9,10 -dione was estimated to be 35140.0 L/kg (log Koc= 4.5458)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,5 -bis(cyclohexyl amino)-9,10 -dihydroanthracene-9,10 -dione has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Additional information

Adsorption/desorption

Various predicted data for the target compound1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione(CAS No. 15958-68-6) and supporting weight of evidence study for its read across substance 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, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,5 -bis(cyclo hexylamino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6). The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene -9,10 -dione was estimated to be 35140.0 L/kg (log Koc= 4.5458)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione (CAS no. 15958 -68 -6) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 23.8 , 190, 5695, 36344, 56816, 60027, 60366, 60400 and 60404 at pH range 0, 1, 2, 3, 4, 5, 6, 7 and 8 -14 respectively (log Koc value range from1.4 ± 1.0 to 4.8 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017).

 

In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione (CAS no. 15958 -68 -6) was estimated. The adsorption coefficient (Koc) value of substance 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione was estimated to be 37011.89 (Log Koc = 4.568) at pH 5.5 and 37084.46 (Log Koc = 4.569) at pH 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical1,5 -bis(cyclohexyl amino)-9,10 -dihydroanthracene-9,10 -dione (CAS No. 15958 -68 -6)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 1,5 -bis(cyclohexylamino)-9,10 -dihydroanthracene-9,10 -dione was estimated to be 449, 13500, 85900, 134000, 142000 and 143000 at pH range 1, 2, 3, 4, 5 and 6 -10, respectively (log Koc value ranges from 2.652 to 5.15) (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 1,5 -bis(cyclohexylamino)-9,10 -dihydro anthracene-9,10 -dione (CAS no. 15958 -68 -6) was estimated to be 119000 L/kg (log Koc = 5.07).The predicted KOC result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1,4-Bis(p-tolylamino)anthraquinone (CAS no.128-80-3), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 1,4-Bis(p-tolylamino)anthraquinone. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance 1,4 -Bis(p-tolylamino)anthraquinone was estimated to be 4800000 (Log Koc = 6.681). This Koc value indicates that the substance 1,4 -Bis(p-tolylamino)anthraquinone has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

On the basis of above overall results for target chemical1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione(from EPI suite, ACD labs,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 substance1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione ranges from 23.8 –143000indicating that the test chemical 1,5-bis(cyclohexylamino)-9,10-dihydroanthracene-9,10-dionehas a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.