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Chemical Structure| 80-09-1 Chemical Structure| 80-09-1
Chemical Structure| 80-09-1

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CAS No.: 80-09-1

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Askarniya, Zahra ; Rayaroth, Manoj P. ; Sun, Xun ; Wang, Zhaohui ; Boczkaj, Grzegorz ;

Abstract: Degradation of bisphenol S was studied using ozone activated by sodium percarbonate and the effectiveness of optimized process was compared with the peroxone process. The influence of several factors including sodium percarbonate concentration, ozone dose, pH, and water matrix were investigated. A synergetic coefficient of 3.84 was achieved for the combination of sodium percarbonate and ozone, confirming the effectiveness of this hybrid process. Scavenging tests revealed, that carbonate radicals, hydroxyl radicals, superoxide radicals, and singlet oxygen contributed to the degradation of bisphenol S. At the same operating condition, degradation effectiveness values of 99% and 81% were obtained by ozone combined with sodium percarbonate and hydrogen peroxide, resp., demonstrating the superiority of sodium percarbonate over hydrogen peroxide in combination with ozone for the degradation of bisphenol S. Low concentration of inorganic anions had a negligible effect on the degradation, while carbonate ions increased the first-order degradation rate constant by 56%.

Keywords: Effluents ; Wastewater treatment ; Advanced oxidation processes ; Hybrid processes ; Radicals ; Chemical treatment

Purchased from AmBeed:

Muhammad Muddassir Ali ; Areej Fatima ; Sadia Nawaz ; Abdul Rehman ; Maryam Javed ; Asif Nadeem

Abstract: Bisphenol S (BPS) is an analog of bisphenol A, which is used as substitute of BPA in many products like airport luggage tags, baby bottles, plastics, and epoxy resins etc. Bisphenol S can cause toxic effects in different organisms, i.e., mice, rat, zebrafish, and C.elegans, etc. Bisphenol S is also known as “endocrine disruptor” due to its ability to mimic the endocrine receptors. So, the aim of this study was to evaluate the cytotoxic and genotoxic effects of bisphenol S on meristematic cells present in onion root tips through Allium cepa (A.cepa) and comet tests. Root growth inhibition was evaluated by root growth inhibition assay. Mitotic index (MI) and chromosomal aberrations (CAs) were assessed by A.cepa assay. DNA damage was evaluated by comet assay. Root growth of A.cepa was inhibited due to bisphenol S. LC50 value calculated by root growth inhibition assay for bisphenol S was (2.6±0.63, 50 μg/ml). Mitotic index was reduced, and chromosomal aberrations were observed, i.e., stickiness, polyploidy, and disturbed ana-telophase in anaphase and telophase stages of mitosis. In case of comet assay, DNA damage was increased in statistically significant manner (p ≤ 0.05). It was concluded that bisphenol S constitutes cytotoxic and genotoxic effects on A. cepa root meristematic cells. Moreover, it is suggested to explore more toxicity studies of bisphenol S at molecular level.

Keywords: Bisphenol S ; Allium cepa assay ; Mitotic index ; DNA damage ; Chromosomal aberrations ; Endocrine recep

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Alternative Products

Product Details of [ 80-09-1 ]

CAS No. :80-09-1
Formula : C12H10O4S
M.W : 250.27
SMILES Code : O=S(C1=CC=C(O)C=C1)(C2=CC=C(O)C=C2)=O
MDL No. :MFCD00002350
InChI Key :VPWNQTHUCYMVMZ-UHFFFAOYSA-N
Pubchem ID :6626

Safety of [ 80-09-1 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 80-09-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 17
Num. arom. heavy atoms 12
Fraction Csp3 0.0
Num. rotatable bonds 2
Num. H-bond acceptors 4.0
Num. H-bond donors 2.0
Molar Refractivity 62.43
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

82.98 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.27
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

1.9
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

3.01
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

1.87
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

1.32
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.88

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-2.98
Solubility 0.263 mg/ml ; 0.00105 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-3.27
Solubility 0.136 mg/ml ; 0.000543 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-3.69
Solubility 0.0505 mg/ml ; 0.000202 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-6.48 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 0.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<0.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 1.88

Application In Synthesis of [ 80-09-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 80-09-1 ]

[ 80-09-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 609-46-1 ]
  • [ 108-88-3 ]
  • [ 599-66-6 ]
  • [ 80-09-1 ]
  • 2
  • [ 98-67-9 ]
  • toluenevapour [ No CAS ]
  • [ 599-66-6 ]
  • [ 80-09-1 ]
  • 3
  • [ 80-09-1 ]
  • [ 100-39-0 ]
  • [ 63134-33-8 ]
YieldReaction ConditionsOperation in experiment
16% With sodium hydroxide; In water; at 80.0℃; for 24.0h;Inert atmosphere; General procedure: Bisphenol A (20mmol, 4.566g) was added to a 250mL round bottom flask containing NaOH aqueous solution (40mmol, 150mL, 1.599g). The reactor was then equipped with a reflux condenser and brought to 80C in a nitrogen environment with vigorous stirring via a Teflon-coated magnetic stir bar. Once completely dissolved, benzyl bromide (20mmol, 0.342g) was added via syringe. The mixture was allowed to stir for 2h at 80C in a nitrogen environment. After stirring was ceased, a beige precipitate settled out in a clear solution. While still hot, the supernatant was decanted and the crude product washed with water (ca. 80C). The crude product was then dissolved in chloroform, transferred to a separatory funnel, washed w/10% HCl (v/v), and then washed twice with DI H2O. The organic layer was then dried over magnesium sulfate, filtered into a tared receiver flask, and isolated under vacuum as an off-white solid. The compound was then recrystallized twice from hexanes/ethyl acetate to afford a white, crystalline solid (3.80g, 59.7% yield, mp (DSC)=109C).
  • 4
  • [ 80-09-1 ]
  • [ 100-39-0 ]
  • [ 71338-01-7 ]
  • [ 63134-33-8 ]
YieldReaction ConditionsOperation in experiment
16% With sodium hydroxide; In water; at 80.0℃; for 24.0h;Inert atmosphere; Synthesis was analogous to compound 1 with an extended reaction time of 24 h. Significant amounts of di-benzyl protected side product was produced, requiring purification by column chromatography (silica/90:10 DCM:MeOH, Rf = 0.67) to afford awhite, crystalline solid (215 mg, 16% yield, mp (DSC) = 92.3 8C).ATR-FTIR (neat, cm1): 3570, 3380, 3100, 3070, 3040, 2950, 2900,2860, 2830, 1590, 1500, 1460, 1420, 1380, 1290, 1250, 1150, 1110,1080, 1030, 1010, 845, 829, 744, 727, 702, 665, 600, 553. 1H NMR(d, ppm, 500 MHz, acetone-d6): 5.27 (s, -CH2Ph, 2H), 7.09 (d, 2H,3JHH = 8.7 Hz), 7.25 (d, 2H, 3JHH = 8.9 Hz), 7.40-7.55 (m, 5H), 7.91(d, 2H, 3JHH = 8.7 Hz), 7.97 (d, 2H, 3JHH = 8.9 Hz), 9.45 (s, OH, 1H).13C (d, ppm, 125 MHz, acetone-d6): 70.9, 116.2, 116.7, 128.5, 128.9,129.3, 130.2, 130.6, 134.2, 135.8, 137.4, 162.3, 163.1.
 

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