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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-aminopropyl)(methyl) amine (CAS No. 6291 -84 -5). The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance (3-aminopropyl)(methyl)amine has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

Additional information

Adsorption/desorption

Various predicted data for the target compound (3-aminopropyl)(methyl) amine (CAS No. 6291-84-5) 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 (3-aminopropyl)(methyl) amine (CAS No. 6291 -84 -5). The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 30.25 L/kg (log Koc=1.4808)  by means of MCI method (at 25 deg C).

 

The Soil Adsorption Coefficient i.e Koc value of test substance (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 1.17, 5.46, 8.37, 8.84 and 8.89 at pH range 0-9, 10, 11, 12, 13 and 14 (log Koc value ranges from 0 to 0.9 ± 1.0) respectively(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 (3-aminopropyl)(methyl)amine (CAS no. 6291 -84 -5) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of substance (3-aminopropyl)(methyl)amine was estimated to be 1 (Log Koc = 0) at pH 5.5 and 7.4, respectively.

 

Additional soil adsorption coefficient i.e Koc value of test chemical(3-aminopropyl)(methyl)amine (CAS No. 6291 -84 -5)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of (3-aminopropyl)(methyl)amine was estimated to be 1 (log Koc = 0) (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 (3-aminopropyl)(methyl)amine was estimated to be 11.6 L/kg (log Koc = 1.064).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 2-methylaminoethanol (CAS no.109-83-1), adsorption study was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 2-methylaminoethanol. The adsorption coefficient (Koc) value was calculated using a log Kow of -0.94 and a regression derived equation. The adsorption coefficient (Koc) value of substance 2-methylaminoethanol was estimated to be 7.3 (Log Koc = 0.863).

 

For the read across chemical Butan-1-amine (CAS no.109-73-9),adsorption study was conducted in Podzol soil for determining the adsorption coefficient (Koc) value of read across chemical Butan-1 -amine. The adsorption coefficient (Koc) value of substance Butan-1 -amine was determined to be 15 (Log Koc = 1.176).

 

On the basis of above overall results for target chemical (3-aminopropyl)(methyl) amine(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 substance(3-aminopropyl)(methyl) amineranges from 1 –30.25indicating that the test chemical(3-aminopropyl)(methyl) aminehas a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.