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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Environmental fate & pathways

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Description of key information

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 5-amino-2-methoxybenzene-1-sulfonic acid (CAS No. 6470 -17 -3). The soil adsorption coefficient i.e Koc value of 5-amino-2-methoxybenzene-1-sulfonic acid was estimated to be 10 L/kg (log Koc=1.0)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 5-amino-2-methoxybenzene-1-sulfonic acid 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 5-amino-2-methoxybenzene-1-sulfonic acid (CAS No. 6470-17-3) 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 5-amino-2-methoxybenzene-1-sulfonic acid (CAS No. 6470 -17 -3). The soil adsorption coefficient i.e Koc value of 5-amino-2-methoxybenzene-1-sulfonic acid was estimated to be 10 L/kg (log Koc=1.0)  by means of MCI method (at 25 deg C). This Koc value indicates that the substance 5-amino-2-methoxybenzene-1-sulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

The Soil Adsorption Coefficient i.e Koc value of test substance 5-amino-2-methoxybenzene-1-sulfonic acid (CAS no. 6470 -17 -3) was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1 (log Koc = 0) at pH range 1-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 5-amino-2-methoxybenzene-1-sulfonic acid has a negligible sorption to soil and therefore have rapid 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 5-amino-2-methoxybenzene-1-sulfonic acid (CAS no. 6470 -17 -3) was estimated. The adsorption coefficient (Koc) value of substance 5-amino-2-methoxybenzene-1-sulfonic acid was estimated to be 1 (Log Koc = 0) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 5-amino-2-methoxybenzene-1-sulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to groundwater.

 

Additional soil adsorption coefficient i.e Koc value of test chemical5-amino-2-methoxybenzene-1-sulfonic acid (CAS No. 6470 -17 -3)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 5-amino-2-methoxybenzene-1-sulfonic acid was estimated to be 1 (log Koc = 0) (at 25 deg C). This Koc value indicates that the substance 5-amino-2-methoxybenzene-1-sulfonic acid has a negligible sorption to soil and sediment and therefore have rapid 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 5-amino-2-methoxybenzene-1-sulfonic acid was estimated to be 33.2 L/kg (log Koc = 1.5211).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 5-amino-2-methoxybenzene-1-sulfonic acid 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 4-aminobenzene-1-sulfonic acid (CAS no. 121-57-3),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4 -aminobenzene-1 -sulfonic acid. 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 4-aminobenzene-1-sulfonic acid was estimated to be 10 (Log Koc = 1.0). This Koc value indicates that the substance 4 -aminobenzene-1 -sulfonic acid has a negligible sorption to soil and sediment and therefore have rapid migration potential to ground water.

 

On the basis of above overall results for target chemical 5-amino-2-methoxybenzene-1-sulfonic acid (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 5-amino-2-methoxybenzene-1-sulfonic acid ranges from1–33.2 indicating that the test chemical 5-amino-2-methoxybenzene-1-sulfonic acid has a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.