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EC number: 201-832-9
CAS number: 88-45-9
BCFBAF Program (v3.01) Results:
SMILES : O=S(=O)(O)c(c(N)ccc1N)c1
CHEM : Benzenesulfonic acid,
MOL FOR: C6 H8 N2 O3 S1
MOL WT : 188.20
BCFBAF v3.01 --------------------------------
Log BCF (regression-based estimate):
0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) :
0.00051 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic):
-0.05 (BAF = 0.893 L/kg wet-wt)
Log Kow (experimental): not available
Log Kow used by BCF estimates: -3.55
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow
Estimated Log BCF = 0.500 (BCF = 3.162
BCFBAF model of Estimation Programs
Interface was used to predict the bioconcentration factor (BCF) of test
chemical. The bioconcentration factor (BCF) of test chemical 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 test
chemical is not expected to bioaccumulate in the food chain.
Various predicted data of the test
chemical 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 a prediction done using the BCFBAF
Program of Estimation Programs Interface was used to predict the
bioconcentration factor (BCF) of test chemical. The bioconcentration
factor (BCF) of test chemical 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 module (ACD (Advanced Chemistry
Development)/I-Lab predictive module, 2017)), Bio-concentration Factor
of the test chemical was estimated to be 1 dimensionless at pH range
Bioconcentration Factor (BCF) of test
chemical was estimated using Chemspider database (modelling database,
2017). The bioconcentration factor of test chemical was estimated to be
1 at pH both 5.5 and 7.4, respectively.
Another predicted data was estimated
using SciFinder database (American Chemical Society (ACS), 2017) for
predicting the bioconcentration factor (BCF) of test chemical. The
bioconcentration factor (BCF) of test chemical was estimated to be 1 at
pH range 1-10 respectively (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 chemical was estimated to be 3.98 dimensionless . The
predicted BCF result based on the 5 OECD principles. Thus based on the
result it is concluded that the test chemical is non-bioaccumulative in
In a supporting weight of evidence
study from authoritative database (2017) for the test
chemical,bioaccumulation study was conducted on test organism Cyprinus
carpio for 8 weeks for evaluating the bioconcentration factor (BCF
value) of test chemical under static conditions. Test chemical nominal
conc. used for the study were 5 mg/l and 0.5 mg/l (w/v), respectively.
Range finding study involve the TLm (48 hr) 610 mg/l on Rice fish
(Oryzias latipes). The bioconcentration factor (BCF value) of test
chemical on Cyprinus carpio was determined to be < 0.6 L/Kg at a conc.
of 5 mg/l and < 6 L/Kg at a conc. of 0.5 mg/l, respectively.
On the basis of above results for test
chemical, it can be concluded that the BCF value of test chemical was
evaluated to be0.6 to< 6, respectively,which does not exceed the
bioconcentration threshold of 2000, indicating that the test chemical is
not expected to bioaccumulate in the food chain.
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