N-(phenylsulphonyl)benzenesulphonamide

Endpoint summary

Description of key information

Bioaccumulation: aquatic / sediment

BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No. 2618 -96 -4). The bioconcentration factor (BCF) of N-(benzenesulfonyl)benzenesulfonamide was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical N-(benzenesulfonyl)benzenesulfonamide is not expected to bioaccumulate in the food chain.

Additional information

Bioaccumulation: aquatic / sediment

Various predicted data for the target compound N-(benzenesulfonyl)benzenesulfonamide(CAS No. 2618-96-4) and supporting weight of evidence study for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:

 

In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the bioconcentration factor (BCF) of test chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No. 2618 -96 -4). The bioconcentration factor (BCF) of N-(benzenesulfonyl)benzenesulfonamide was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).

 

In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBio-concentration Factor (BCF) over the entire pH scale (pH 0 -14) of the test substance N-(benzenesulfonyl)benzenesulfonamide (CAS no. 2618 -96 -4) was estimated to be 1.

 

Bioconcentration Factor (BCF) of test chemical N-(benzenesulfonyl)benzenesulfonamide was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance N-(benzenesulfonyl)benzenesulfonamide was estimated to be 1 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical N-(benzenesulfonyl)benzenesulfonamide (CAS No. 2618 -96 -4). The bioconcentration factor (BCF) of N-(benzenesulfonyl)benzenesulfonamide was estimated to be 1 (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 bioaccumulation i.e BCF for test substance N-(benzenesulfonyl)benzenesulfonamide was estimated to be 1.98 dimensionless . The predicted BCF result based on the 5 OECD principles.

 

In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide (CAS no. 59-40-5), bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide. The bioaccumulation factor (BCF) value was calculated using a logKow of 1.68 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 4 -amino-N-(quinoxalin-2 -yl)benzene-1 -sulfonamide was determined to be 11 dimensionless.

 

For the read across chemical3-nitro-N-phenyl-4-(phenylamino)benzene-1-sulfonamide (CAS no. 5124-25-4),bioaccumulation study was conducted on test organism Cyprinus carpio for 6 weeks for evaluating the bioconcentration factor (BCF value) of read across chemical 3-nitro-N-phenyl-4-(phenylamino)benzene-1-sulfonamide (J-CHECK, 2017 and EnviChem, 2014).The study was performed according to other guideline "Bioaccumulation test of a chemical substance in fish or shellfish" provided in "the Notice on the Test Method Concerning New Chemical Substances", respectively. Cyprinus carpio was used as a test organism for the study. Test chemical nominal conc. used for the study were 0.5mg/l and 0.05 mg/l, respectively. Test chemical solution was prepared in HC0 40, Olive oil or Polyvinyl alcohol, respectively. Analytical method involve the recovery ratio: Test water :1st concentration area : 97.2 %, 2nd concentration area : 94.2 %, Fish : 88.7 %, - Limit of detection : Test water : 1 concentration area : 0.015 microg/mL, 2nd concentration area : 0.0016 microg/mL, Fish : 0.14 microg/g. Range finding study involve the LC50 (48 hr) ≥ 250 mg/l on Rice fish (Oryzias latipes). Lipid content of the test organism Cyprinus carpio was determined to be 4.7% at the start of exposure. The bioconcentration factor (BCF value) of substance 3-nitro-N-phenyl-4-(phenylamino)benzene-1-sulfonamide on Cyprinus carpio was determined to be in the range of 17-30 L/Kg at a conc. of 0.5 mg/l and 33-48 L/Kg at a conc. of 0.05 mg/l, respectively.

 

On the basis of above results for target chemicalN-(benzenesulfonyl)benzenesulfonamide(from EPI suite, ACD labs,ChemSpider and CompTox Chemistry Dashboard,  2017) and for its read across substance from authoritative database (HSDB, J-CHECK and Envichem), it can be concluded that the BCF value of test substanceN-(benzenesulfonyl)benzenesulfonamideranges from 1 – 3.162 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical N-(benzenesulfonyl)benzenesulfonamide is not expected to bioaccumulate in the food chain.