CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si...

36
CAS# Individual substances Formula MW LogD Algal toxins 96180799 MicrocystinLA / CyanoginosinLA C 46 H 67 N 7 O 12 910.064 4.97 101043372 MicrocystinLR C 49 H 74 N 10 O 12 995.172 4.70 111755374 MicrocystinRR C 49 H 75 N 13 O 12 1038.200 5.89 NH O HN O HN O HN O HN O N O NH O O HO O OH O NH O HN O HN O HN O HN O N O NH O O HO O OH NH HN NH 2 O NH O HN O HN O HN O HN O N O NH O O HO HN NH NH 2 O OH NH HN NH 2 O

Transcript of CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si...

Page 1: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

CAS#   Individual  substances     Formula   MW   LogD  Algal  toxins            

96180-­‐79-­‐9   Microcystin-­‐LA  /  Cyanoginosin-­‐LA  

 

C46H67N7O12 910.064   -­‐4.97  

101043-­‐37-­‐2   Microcystin-­‐LR  

 

C49H74N10O12   995.172   -­‐4.70  

111755-­‐37-­‐4   Microcystin-­‐RR  

 

C49H75N13O12   1038.200   -­‐5.89  

NH

O

HNO

HNO

HNO

HN

O

NO

NH

O

O

HO

OOH

O

NH

O

HNO

HNO

HNO

HN

O

NO

NH

O

O

HO

OOH

NH

HNNH2

O

NH

O

HNO

HNO

HNO

HN

O

NO

NH

O

O

HO

HNNH

NH2O

OH

NH

HNNH2

O

Page 2: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

101064-­‐48-­‐6   Microcystin-­‐YR  

 

C52H72N10O13   1045.187   -­‐5.11  

Gasoline  additives            

1634-­‐04-­‐4   Methyl-­‐tert-­‐butyl  ether    

C5H12O   88.148   1.33  

Industrial  chemicals            

79-­‐00-­‐5   1,1,2-­‐Trichloroethane    

C2H3Cl3   133.404   1.91  

2642-­‐81-­‐1   1,1-­‐Bis(p-­‐chlorophenyl)ethylene  

 

C14H10Cl2   249.135   5.82  

95-­‐14-­‐7   1,2,3-­‐Benzotriazole    

C6H5N3   119.124   1.50  

75321-­‐20-­‐9   1,3-­‐Dinitropyrene  

 

C16H8N2O4   292.246   4.62  

HN

O

NHO

NHO

NHO

NH

O

NO

HN

O

O

OH

HO OHO

N

NH2H2N

O

O

Cl

ClCl

Cl Cl

N

HNN

N

N

O O

O

O

Page 3: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

42397-­‐64-­‐8   1,6-­‐Dinitropyrene  

 

C16H8N2O4   292.246   4.63  

42397-­‐65-­‐9   1,8-­‐Dinitropyrene  

 

C16H8N2O4   292.246   4.63  

2642-­‐80-­‐0   1-­‐Chloro-­‐2,2-­‐bis(p-­‐chlorophenyl)ethane  

 

C14H11Cl3   285.596   5.30  

17164-­‐77-­‐1  2-­‐(2-­‐

Naphthalenyl)benzothiophene    

C18H12S   260.353   6.12  

2642-­‐82-­‐2   2,2-­‐Bis(4-­‐chlorophenyl)ethanol  

 

C14H12Cl2O   267.151   3.93  

51-­‐28-­‐5   2,4-­‐Dinitrophenol  

 

C6H4N2O5   184.106   -­‐1.28  

N

N

O O

OO

N

N

O O

O

O

Cl

Cl ClS

Cl Cl

HO

N N

OH

O

O

O

O

Page 4: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

1984-­‐65-­‐2   2,6-­‐Dichloroanisole  

 

C7H6Cl2O   177.028   3.33  

578-­‐57-­‐4   2-­‐Bromoanisole    

C7H7BrO   187.034   2.97  

84-­‐54-­‐8   2-­‐Methylanthraquinone  

 

C15H10O2   222.239   3.77  

108-­‐42-­‐9   3-­‐Chloroaniline    

C6H6ClN   127.572   1.97  

17117-­‐34-­‐9   3-­‐Nitrobenzanthrone  

 

C17H9NO3   275.258   4.60  

90-­‐98-­‐2   4,4ʹ′-­‐Dichlorobenzophenone  

 

C13H8Cl2O   251.108   4.69  

106-­‐47-­‐8   4-­‐Chloroaniline    

C6H6ClN   127.572   1.79  

29385-­‐43-­‐1   4-­‐Methyl-­‐1H-­‐benzotriazole  

 

C7H7N3   133.151   1.69  

Cl ClO

Br

O

O

O

Cl NH2

N

O

O

O

ClCl

O

Cl

H2N

N

HNN

Page 5: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

98-­‐54-­‐4   4-­‐tert-­‐Butylphenol  

 

C10H14O   150.218   3.36  

4184-­‐79-­‐6   5,6-­‐Dimethyl-­‐1H-­‐benzotriazole  

 C8H9N3   147.177   2.09  

136-­‐85-­‐6  5-­‐Methyl-­‐1H-­‐

benzotriazole  (5-­‐Tolyltriazole)    

C7H7N3   133.151   1.74  

82-­‐05-­‐3  7H-­‐

Benzo(de)anthracen-­‐7-­‐one  (Benzanthrone)  

 

C17H10O   230.261   4.74  

98-­‐10-­‐2   Benzenesulfonamide  

 

C6H7NO2S   157.190   0.62  

56-­‐55-­‐3   Benzo(a)anthracene  

 

C18H12   228.288   5.85  

941-­‐57-­‐1   Benzothiazol-­‐2-­‐sulfonic  acid  

 C7H5NO3S2   215.249   -­‐3.01  

95-­‐16-­‐9   Benzothiazole    

C7H5NS   135.186   2.09  

HO

N

HNN

N

HNN

ONH2

O

OS

NOH

O

OSS

N

S

Page 6: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

68409-­‐73-­‐4   Biphenyl  

 

C12H10   154.208   3.82  

83-­‐05-­‐6  Bis(4-­‐

chlorophenyl)acetic  acid  

 

C14H10Cl2O2   281.134   1.66  

78763-­‐54-­‐9   Butyltin  compounds  -­‐  Monobutyl  tin  ion     C4H12Sn   178.848   -­‐0.14  

86-­‐74-­‐8   Carbazole  

 

C12H9N   167.207   3.77  

1002-­‐53-­‐5   Dibutyltin  compounds  -­‐  Dibutyl  tin  ion    

C8H20Sn   234.954   0.83  

101-­‐83-­‐7   Dicyclohexylamine    

C12H23N   181.318   0.62  

67-­‐43-­‐6   Diethylenetriaminepentaacetic  acid  

 

C14H23N3O10   393.346   -­‐6.50  

Cl Cl

OHO

SnH3

HN

SnH2

HN

NN N

O

OH

O

HO

O

OH O

OH

O

HO

Page 7: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

53-­‐19-­‐0   Dichlorodiphenyldichloroethane  (Mitotane)  

 

C14H10Cl4   320.041   5.84  

108-­‐18-­‐9   Diisopropylamine    

C6H15N   101.190   -­‐1.45  

122-­‐39-­‐4   Diphenylamine    

C12H11N   169.222   3.12  

1135-­‐99-­‐5  Diphenyltin  compounds  -­‐  Diphenyltin  ion    

C12H10Cl2Sn   343.824   2.70  

60-­‐00-­‐4   Ethylenediaminetetraacetic  acid  

 

C10H16N2O8   292.243   -­‐6.40  

68002-­‐20-­‐0   Hexa(methoxymethyl)melamine  

 

C15H30N6O6   390.435   1.54  

Cl

ClCl Cl

NHHN

Sn2+Cl-Cl-

N N

O

HO

O

OH

O

OH

O

HO

N N

N

N

N N

O O

O

O O

O

Page 8: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

2082-­‐79-­‐3   Irganox  1076  

 

C35H62O3   530.865   13.32  

80-­‐39-­‐7   N-­‐Ethyl-­‐2-­‐tolylsulfonamide  

 C9H13NO2S   199.270   1.56  

139-­‐13-­‐9   Nitrilotriacetic  acid          

100-­‐61-­‐8   N-­‐methyl-­‐Aniline    

C7H9N   107.153   1.90  

90-­‐30-­‐2   N-­‐phenyl-­‐naphthylamine  

 

C16H13N   219.281   4.31  

106-­‐44-­‐5   p-­‐Cresol    

C7H8O   108.138   2.09  

1336-­‐36-­‐3   Polychlorinated  biphenyls  (PCBs)  -­‐  Total  

 

C12H4Cl6   360.878   7.16  

100-­‐42-­‐5   Styrene    

C8H8   104.149   3.10  

10543-­‐57-­‐4   Tetraacetylethylenediamine  

 

C10H16N2O4   228.245   -­‐0.72  

O

HO

O

NHO

OS

NH

HN

HO

Cl

Cl

Cl

Cl

ClCl

N NO

O O

O

Page 9: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

1461-­‐25-­‐2   Tetrabutyl  tin  ion    

C16H36Sn   347.167   6.57  

56-­‐23-­‐5   Tetrachloromethane    

CCl4   153.823   2.78  

108-­‐88-­‐3   Toluene    

C7H8   92.138   2.61  

791-­‐28-­‐6   Triphenylphosphine  oxide  

 

C18H15OP   278.285   3.67  

51805-­‐45-­‐9  Tris(2-­‐

carboxyethyl)phosphine  hydrochloride  

 

C9H15O6P   250.186   -­‐5.86  

1330-­‐20-­‐7   Xylene  (mixed  isomers)    

C8H10   106.165   3.25  

106-­‐46-­‐7   1,4-­‐Dichlorobenzene    

C6H4Cl2   147.002   3.29  

149-­‐30-­‐4   2-­‐Mercapto-­‐benzothiazole    

C7H5NS2   167.251   2.21  

Sn

ClCl

ClCl

OP

O

OH

O

HO

O OH

P

Cl

Cl

NSH

S

Page 10: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

84-­‐65-­‐1   Anthrachinone  

 

C14H8O2   208.212   3.42  

668-­‐34-­‐8  Triphenyltin  compounds  -­‐  

Triphenyltin  cation    

C18H15Sn   350.021   4.31  

13674-­‐84-­‐5   Tris(1-­‐chloro-­‐2-­‐propanyl)  phosphate  

 

C9H18Cl3O4P   327.570   2.32  

78-­‐51-­‐3   Tris(2-­‐butoxyethyl)  phosphate  

 

C18H39O7P   398.472   3.46  

Personal  care  

products            

13463-­‐41-­‐7   Zincpyrithione    

C10H8N2O2S2Zn   317.722   0.90  

O

O

Sn+

Cl Cl

Cl

O

O OOP

OO O

O

O OOP

S

N O-

SZn2+

-O N

Page 11: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

131-­‐56-­‐6  2,4-­‐

Dihydroxybenzophenone  

 

C13H10O3   214.217   3.16  

36861-­‐47-­‐9   4-­‐Methylbenzylidene  camphor  

 

C18H22O   254.367   4.76  

1125-­‐21-­‐9   4-­‐Oxoisophorone  

 

C9H12O2   152.190   1.09  

32388-­‐55-­‐9   Acetylcedrene  

 

C17H26O   246.388   4.97  

13171-­‐00-­‐1   ADBI  (Celestolide)  

 

C17H24O   244.372   5.31  

15323-­‐35-­‐0   AHDI  (Phantolide)  

 

C17H24O   244.372   5.28  

HO OH

O

O

HO

O

OH

HH

O

O

Page 12: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

98-­‐55-­‐5   alpha-­‐Terpineol  

 

C10H18O   154.249   3.04  

68140-­‐48-­‐7   ATII  (Traseolide)  

 

C18H26O   258.398   5.56  

658051-­‐75-­‐3   Bayrepel  

 

C12H23NO3   229.316   1.87  

588-­‐68-­‐1  Benzaldehyde,  

(phenylmethylene)hydrazone  (Eusolex)  

 

C14H12N2   208.258   4.31  

119-­‐61-­‐9   Benzophenone  

 

C13H10O   182.218   2.96  

118-­‐58-­‐1   Benzylsalicylate  

 

C14H12O3   228.243   4.01  

54464-­‐57-­‐2   Boisvelone  /  Iso-­‐E  super  

 

C16H26O   234.377   4.72  

HO

O

N

OH

O

O

NN

H

H

O

OH

O

O

O

Page 13: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

87075-­‐14-­‐7  Butyl  

methoxydibenzoylmethane  

 

C20H22O3   310.387   4.64  

8024-­‐53-­‐1   Cineole    

C10H18O   154.249   2.85  

23726-­‐91-­‐2   Damascone  

 

C13H20O   192.297   3.99  

541-­‐02-­‐6   Decamethylcyclopentasiloxane  (D5)  

 

C10H30O5Si5   370.770   0.96  

141-­‐62-­‐8   Decamethyltetrasiloxane  (MD2M)    

C10H30O3Si4   310.685   3.41  

37172-­‐53-­‐5   Dihydromethyljasmonate  

 

C13H22O3   226.312   2.89  

540-­‐97-­‐6   Dodecamethylcyclohexasiloxane  (D6)  

 

C12H36O6Si6   444.924   1.15  

O

OO

O

OH

H

O OO

O

O

Si

Si

Si

SiSi

OO O SiSi SiSi

O

O

O

OOO

OO

OSi

Si

Si

Si

Si

Si

Page 14: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

141-­‐63-­‐9   Dodecamethylpentasiloxane  (MD3M)    

C12H36O4Si5   384.839   3.60  

2440-­‐22-­‐4   Drometrizole  

 

C13H11N3O   225.246   3.38  

120-­‐47-­‐8   Ethyl  paraben  

 

C9H10O3   166.174   2.48  

5466-­‐77-­‐3   Ethylhexyl  methoxycinnamate  

 

C18H26O3   290.397   5.19  

1222-­‐05-­‐5   Galaxolide  

 

C18H26O   258.398   5.93  

127-­‐51-­‐5   g-­‐Methylionone  

 

C14H22O   206.324   4.22  

107-­‐46-­‐0   Hexamethyldisiloxane  (HM  or  HMDS)    

C6H18OSi2   162.378   3.03  

101-­‐86-­‐0   Hexylcinnamaldehyde  

 

C15H20O   216.319   4.88  

OO OO SiSi SiSi Si

N

NN

HO

HO

O

O

O

O

O

H

H

O

O

H

O SiSi

O

H

Page 15: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

118-­‐56-­‐9   Homosalate  

 

C16H22O3   262.344   5.23  

125-­‐12-­‐2   Isobornylacetate  

 

C12H20O2   196.290   2.43  

4247-­‐02-­‐3   Isobutyl  paraben  

 

C11H14O3   194.227   3.06  

99-­‐76-­‐3   Methyl  paraben  

 

C8H8O3   152.147   2.09  

24851-­‐98-­‐7  

Methyldihydrojasmonate  (Methyl  3-­‐oxo-­‐2-­‐

pentylcyclopentaneacetate)  

 

C13H22O3   226.312   2.87  

6485-­‐40-­‐1  Methyl-­‐iso-­‐

propylcyclohexenone,  Carvone    

C10H14O   150.218   2.80  

119-­‐36-­‐8   Methylsalicylate  

 

C8H8O3   152.147   2.43  

OH

O

O

O

O

H

H

HO

O

O

HO

O

O

O

O

O

O

OH

O

O

Page 16: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

83-­‐66-­‐9   Musk  ambrette  

 

C12H16N2O5   268.266   3.72  

81-­‐14-­‐1   Musk  ketone  

 

C14H18N2O5   294.303   4.10  

81-­‐15-­‐2   Musk  xylene  

 

C12H15N3O6   297.264   4.13  

556-­‐67-­‐2   Octamethylcyclotetrasiloxane  (D4)  

 

C8H24O4Si4   296.616   0.77  

107-­‐51-­‐7   Octamethyltrisiloxane  (MDM)  

 C7H7N3O   149.150   0.29  

N NO

O

O

O

O

N

NO

O O

O

O

NN

N

O

O

O

O

O O

OO

OO

Si

SiSi

Si

H2N

N

HN

OH

Page 17: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

80135-­‐31-­‐5   Octocrylene  

 

C24H27NO2   361.477   6.34  

131-­‐57-­‐7   Oxybenzone  

 

C14H12O3   228.243   3.65  

94-­‐13-­‐3   Propyl  paraben  

 

C10H12O3   180.201   2.81  

80-­‐54-­‐6   p-­‐t-­‐Bucinal  (Lilial)  

 

C14H20O   204.308   4.18  

1506-­‐02-­‐1   Tonalide  

 

C18H26O   258.398   5.75  

101-­‐48-­‐4   Viridine    

C10H14O2   166.217   2.08  

106-­‐02-­‐5   Cyclopentadecanolide  

 

C15H28O2   240.382   5.19  

N

O

O

OH

O

O

HO

O

O

O

O

O

O

O

O

Page 18: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

5989-­‐27-­‐5   d-­‐Limonene  

 

C10H16   136.234   4.40  

134-­‐62-­‐3   N,N-­‐Diethyltoluamide  

 

C12H17NO   191.270   2.24  

3380-­‐34-­‐5   Triclosan  

 

C12H7Cl3O2   289.542   5.13  

Pharmaceuticals            

302-­‐17-­‐0  1,1,1-­‐Trichloro-­‐2,2-­‐dihydroxyethane  (Chloral  hydrate)    

C2H3Cl3O2   165.403   0.79  

57-­‐91-­‐0   17-­‐alpha-­‐Estradiol  

 

C18H24O2   272.382   3.62  

57-­‐63-­‐6   17-­‐alpha-­‐Ethinylestradiol  

 

C20H24O2   296.403   3.87  

H

N

O

Cl ClCl

OHO

Cl

Cl ClHO

OH

HO

OH

H

H

H

H

HO

HO

H

H

H

Page 19: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

50-­‐28-­‐2   17-­‐beta-­‐Estradiol  

 

C18H24O2   272.382   3.62  

53949-­‐53-­‐4   1-­‐Hydroxy  Ibuprofen  

 

C13H18O3   222.280   -­‐0.83  

51146-­‐55-­‐5   2-­‐Hydroxy  Ibuprofen  

 

C13H18O3   222.280   -­‐0.51  

103-­‐90-­‐2   Acetaminophen  (Paracetamol)  

 C8H9NO2   151.163   0.40  

26787-­‐78-­‐0   Amoxicillin  

 

C16H19N3O5S   365.404   -­‐2.72  

HO

OH

H

H

H

H

OH

O

OH

O

OHHO

N

OH OH

H2NN

N

OH

HOOO

HO

S HH

H

H

Page 20: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

83905-­‐01-­‐5   Azithromycin  

 

C38H72N2O12   748.984   1.36  

61-­‐33-­‐6   Benzylpenicillin  

 

C16H18N2O4S   334.390   -­‐1.70  

56-­‐75-­‐7   Chloramphenicol  

 

C11H12Cl2N2O5   323.129   1.02  

85721-­‐33-­‐1   Ciprofloxacin  

 

C17H18FN3O3   331.341   -­‐2.23  

N

N

OH

OH

OH

O

HO

OH

OOO

O

OO

H

H

H H

H

HH

H

HH

H

H

H

HH

N

N OHO

OHO

SH

H

H

Cl

Cl

N

N

HO

OH

HO

O

O

HH

F

HNN N

O O

OH

Page 21: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

81103-­‐11-­‐9   Clarithromycin  

 

C38H69NO13   747.953   2.38  

564-­‐25-­‐0   Doxycycline  

 

C22H24N2O8   444.435   -­‐2.37  

114-­‐07-­‐8   Erythromycin  

 

C37H67NO13   733.927   1.69  

N

O

OH

OH

OH

O

HO

O

OO

OO

O

OH

H

H H

HH

H

H

H

H

HH

H

H

H

NH2

N

OH OH

HOO

O O OHOH

HH H HH

N

O OH

OH

OHO

OH

HO O

O

OO

O

O

H

H

HH

HH

H

H

H

H

HH

H

H

H

Page 22: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

8063-­‐07-­‐8   Kanamycin  

 

C18H36N4O11   484.499   -­‐7.93  

70458-­‐96-­‐7   Norfloxacin  

 

C16H18FN3O3   319.331   -­‐3.00  

82419-­‐36-­‐1   Ofloxacin  

 

C18H20FN3O4   361.367   -­‐2.08  

723-­‐46-­‐6   Sulfamethoxazole  

 

C10H11N3O3S   253.278   -­‐0.56  

NH2

O ONH2

OHHO

HO

HO

O

O

OHOHH2N

HO NH2

F

HNNN

O O

OH

F

NNN

OO

HO

O

H2NN

HN

O

O

OS

Page 23: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

60-­‐54-­‐8   Tetracycline  

 

C22H24N2O8   444.435   -­‐3.55  

738-­‐70-­‐5   Trimethoprim  

 

C14H22N2O3   266.336   -­‐0.43  

Flame  retardants            

3194-­‐55-­‐6  1,2,5,6,9,10-­‐

Hexabromocyclododecane  

 

C12H18Br6   641.695   6.41  

1163-­‐19-­‐5  

2,2\',3,3\',4,4\',5,5\',6,6\'-­‐

Decabromodiphenyl  ether  

 

C12Br10O   959.168   10.42  

63936-­‐56-­‐1  2,2\',3,3\',4,4\',5,5\',6-­‐Nonabromodiphenylet

her    

C12HBr9O   880.272   9.81  

NH

N

OH O

OH

OH O

OH

OH

OH

H H H

HNN

O

OO

Br

Br

Br

Br

Br

Br

BrBrBr

BrBr

BrBr

BrBr

Br

O

BrBr

BrBr

BrBr

Br

Br

BrO

Page 24: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

207122-­‐16-­‐5  2,2\',3,4,4\',5\',6-­‐

Heptabromodiphenyl  ether  

 

C12H3Br7O   722.480   8.37  

68631-­‐49-­‐2  2,2\',4,4\',5,5\'-­‐

Hexabromodiphenyl  ether  

 

C12H4Br6O   643.584   7.76  

207122-­‐15-­‐4  2,2\',4,4\',5,6\'-­‐

Hexabromodiphenyl  ether  

 

C12H4Br6O   643.584   7.75  

5436-­‐43-­‐1  2,2\',4,4\'-­‐

Tetrabromodiphenyl  ether  

 

C12H6Br4O   485.791   6.51  

60044-­‐24-­‐8  2,2\',4,5\'-­‐

Tetrabromodiphenylether  

 

C12H6Br4   469.792   6.43  

41318-­‐75-­‐6   2,4,4\'-­‐tribromodiphenylether  

 C12H7Br3O   406.895   5.78  

118-­‐79-­‐6   2,4,6-­‐Tribromophenol  

 

C6H3Br3O   330.799   2.98  

BrBr

Br

Br Br

BrBr

O

Br Br

Br

BrBr

BrO

Br BrBr

Br

Br

BrO

Br BrBr

BrO

Br

Br

Br

Br

BrBr Br

O

Br Br

BrOH

Page 25: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

615-­‐58-­‐7   2,4-­‐Dibromophenol    

C6H4Br2O   251.903   3.17  

32536-­‐52-­‐0   Octabromodiphenyl  ethers  

 

C12H2Br8O   801.376   9.20  

79-­‐94-­‐7   Tetrabromobisphenol  A  

 

C15H12Br4O2   543.871   6.77  

80-­‐05-­‐7   Bisphenol-­‐A  

 

C15H16O2   228.286   3.63  

Metals            7440-­‐31-­‐5   Kalay   Sn        7440-­‐47-­‐3   Krom   Cr        7440-­‐66-­‐6   Çinko   Zn        7440-­‐38-­‐2   Arsenik   As        7440-­‐39-­‐3   Baryum   Ba        7440-­‐41-­‐7   Berilyum   Be        7440-­‐62-­‐2   Vanadyum   V        7440-­‐42-­‐8   Bor   B        7440-­‐48-­‐4   Kobalt   Co        7429-­‐90-­‐5   Alüminyum   Al        7440-­‐50-­‐8   Bakır   Cu        7726-­‐95-­‐6   Brom   Br        

Br Br

OH

Br

BrBrBr Br

Br

Br

Br O

Br

Br

Br

BrHO OH

OHHO

Page 26: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

7440-­‐32-­‐6   Titanyum   Ti        7440-­‐22-­‐4   Gümüş   Ag        7440-­‐36-­‐0   Antimon   Sb        Pesticides            

309-­‐00-­‐2   Aldrin  

 

C12H8Cl6   364.910   5.91  

60-­‐57-­‐1   Dieldrin  

 

C12H8Cl6O   380.909   4.94  

72-­‐20-­‐8   Endrin  

 

C12H8Cl6O   380.909   4.94  

465-­‐73-­‐6   Isodrin  

 

C10H15NO   165.232   -­‐1.11  

72-­‐54-­‐8   4,4'-­‐DDD  

 

C14H10Cl4   320.041   5.84  

Cl

Cl

Cl

Cl

ClCl

H

H

H

H

Cl

Cl

Cl

Cl

ClCl O

H

H

H

H

H

H

Cl

Cl

Cl

Cl

ClCl O

NH

OH

ClCl

Cl Cl

Page 27: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

72-­‐55-­‐9   4,4'-­‐DDE  

 

C14H8Cl4   318.025   6.46  

50-­‐29-­‐3   para-­‐para-­‐DDT  

 

C14H9Cl5   354.486   6.22  

  DDT  (toplam)          

8065-­‐48-­‐3   Demeton  

 

C8H19O3PS2   258.338   2.20  

330-­‐55-­‐2   Linuron  

 

C9H10Cl2N2O2   249.094   3.08  

86-­‐50-­‐0   Azinfos-­‐metil  

 

C10H12N3O3PS2   317.324   3.01  

24017-­‐47-­‐8   Triazofos  

 

C12H16N3O3PS   313.313   3.46  

ClCl

Cl Cl

ClCl

Cl ClCl

O

OOPS S

Cl

Cl N N

OHO

N NN

O

OOPS

S

N

NN

O OOPS

Page 28: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

95737-­‐68-­‐1   Piriproksifen  

 

C20H19NO3   321.370   4.48  

Surfactants            

106807-­‐78-­‐7  2-­‐(2-­‐(4-­‐

Nonylphenoxy)ethoxy)acetic  acid    

C19H30O4   322.439   2.27  

2315-­‐61-­‐9  

2-­‐[2-­‐[4-­‐(1,1,3,3-­‐tetramethylbutyl)phenoxy]ethoxy]ethanol  /  4-­‐

Octylphenol  di-­‐ethoxylate  

 

C18H30O3   294.429   4.48  

2315-­‐67-­‐5  

2-­‐[4-­‐(1,1,3,3-­‐tetramethylbutyl)phen

oxy]ethanol  /  4-­‐Octylphenol  mono-­‐

ethoxylate    

C16H26O2   250.376   4.57  

20427-­‐84-­‐3  

4-­‐Nonylphenol  di-­‐ethoxylate  /  2-­‐(2-­‐(4-­‐

Nonylphenoxy)ethoxy)ethanol  

 C19H32O3   308.456   5.94  

104-­‐35-­‐8   4-­‐Nonylphenol  mono-­‐ethoxylate  

 C17H28O2   264.403   5.87  

3115-­‐49-­‐9   4-­‐Nonylphenoxy  acetic  acid  

 

C17H26O3   278.387   2.17  

NO O

O

O

OHOO

HO O O

HO O

OHOO

OHO

O

OHO

Page 29: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

15234-­‐85-­‐2   4-­‐Octylphenoxy  acetic  acid  

 

C16H24O3   264.360   1.35  

69669-­‐44-­‐9   C10-­‐C14-­‐LAS  

 

C18H30O3S   326.494   2.20  

25155-­‐30-­‐0   C12-­‐LAS  

 

C18H30O3S   326.494   2.34  

120-­‐18-­‐3   Naphthalene  sulphonic  acid  

 

C10H8O3S   208.234   -­‐2.70  

126-­‐86-­‐3   Surfinol-­‐104  

 

C14H26O2   226.355   2.94  

           

Priority  Pollutants            

O

OHO

OHOO S

OHO

OS

OH

O

OS

OH

OH

Page 30: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

15972-­‐60-­‐8   Alachlor  

 

C14H20ClNO2   269.767   2.99  

120-­‐12-­‐7   Anthracene    

C14H10   178.229   4.68  

1912-­‐24-­‐9   Atrazine  

 

C8H14ClN5   215.683   2.66  

71-­‐43-­‐2   Benzene    

C6H6   78.112   2.04  

  Brominated  diphenylethers          

7440-­‐43-­‐9   Cadmium  and  its  compounds   Cd        

85535-­‐84-­‐8   Chloroalkanes,  C  10-­‐13          

470-­‐90-­‐6   Chlorfenvinphos  

 

C12H14Cl3O4P   359.570   3.94  

Cl N

O

O

Cl

NN

NHN

NH

Cl

Cl

ClO

O O OP

H

Page 31: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

2921-­‐88-­‐2   Chlorpyrifos  

 

C9H11Cl3NO3PS   350.586   4.78  

107-­‐06-­‐2   1,2-­‐dichloroethane     C2H4Cl2   98.959   1.72  75-­‐09-­‐2   Dichloromethane     CH2Cl2   84.933   1.32  

117-­‐81-­‐7  Di(2-­‐

ethylhexyl)phthalate  (DEHP)  

 

C24H38O4   390.556   7.91  

330-­‐54-­‐1   Diuron  

 

C9H10Cl2N2O   233.094   2.75  

115-­‐29-­‐7   Endosulfan  

 

C9H6Cl6O3S   406.925   3.87  

206-­‐44-­‐0   Fluoranthene  

 

C16H10   202.251   5.12  

ClCl

ClNO OOPS

ClCl

Cl Cl

O

OO

O

Cl

Cl N N

OH

Cl

Cl

Cl

Cl

ClCl O

O

OS

Page 32: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

118-­‐74-­‐1   Hexachlorobenzene  

 

C6Cl6   284.782   5.35  

87-­‐68-­‐3   Hexachlorobutadiene  

 

C4Cl6   260.761   4.57  

608-­‐73-­‐1   Hexachlorocyclohexane  

 

C6H6Cl6   290.830   3.82  

34123-­‐59-­‐6   Isoproturon  

 

C12H18N2O   206.284   2.45  

7439-­‐92-­‐1   Lead  and  its  compounds   Pb        

7439-­‐97-­‐6   Mercury  and  its  compounds   Hg        

91-­‐20-­‐3   Naphthalene    

C10H8   128.171   3.37  

7440-­‐02-­‐0   Nickel  and  its  compounds   Ni        

  Nonylphenols    

C15H24O   220.350   6.13  

ClCl

Cl

Cl

ClCl

Cl

Cl Cl

ClCl

Cl

ClCl

Cl

Cl

ClCl

NH

N

O

HO

Page 33: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

  Octylphenols    

C14H22O   206.324   5.47  

608-­‐93-­‐5   Pentachlorobenzene  

 

C6HCl5   250.337   4.88  

87-­‐86-­‐5   Pentachlorophenol  

 

C6HCl5O   266.336   2.45  

  Polyaromatic  hydrocarbons  (PAH)          

122-­‐34-­‐9   Simazine  

 

C7H12ClN5   201.657   2.30  

  Tributyltin  compounds          

12002-­‐48-­‐1   Trichlorobenzenes  

 

C6H3Cl3   181.447   3.94  

67-­‐66-­‐3   Trichloromethane    

CHCl3   119.378   1.95  

HO

Cl Cl

Cl ClCl

ClCl

Cl

Cl

ClHO

Cl

NN

NHN

NH

Cl

Cl

Cl

Cl Cl

Cl

Page 34: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

1582-­‐09-­‐8   Trifluralin  

 

C13H16F3N3O4   335.279   5.19  

115-­‐32-­‐2   Dicofol  

 

C14H9Cl5O   370.486   5.33  

1763-­‐23-­‐1   Perfluorooctane  sulfonic  acid  

 

C8HF17O3S   500.130   0.66  

124495-­‐18-­‐7   Quinoxyfen  

 

C15H8Cl2FNO   308.134   5.62  

  Dioxins  and  dioxin-­‐like  compounds    

C4H4O2   84.073   -­‐0.31  

74070-­‐46-­‐5   Aclonifen  

 

C12H9ClN2O3   264.664   3.97  

F F F

NNNO

O

O

O

ClCl

Cl ClCl

OH

FF

F FF F

FFFF

F FF F

FFF

OHO

OS

Cl

Cl

F

N

O

OO

ClNH2

NO

O

O

Page 35: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

42576-­‐02-­‐3   Bifenox  

 

C14H9Cl2NO5   342.131   4.43  

28159-­‐98-­‐0   Cybutryne  

 

C11H19N5S   253.367   3.21  

52315-­‐07-­‐8   Cypermethrin  

 

C22H19Cl2NO3   416.297   6.05  

62-­‐73-­‐7   Dichlorvos  

 

C4H7Cl2O4P   220.976   1.28  

  Hexabromocyclododecanes  (HBCDD          

76-­‐44-­‐8/1024-­‐57-­‐3  

Heptachlor  and  heptachlor  epoxide  

 

C10H5Cl7  C10H5Cl7O  

373.318  389.317  

5.54  5.29  

Cl Cl N

O

O

OOO

NN

NHN

NH

S

Cl

ClN

O

O

O

Cl

ClO

OOO P

Cl

Cl

Cl

Cl

Cl

ClCl

ClCl

Cl

Cl

Cl

ClCl O

Page 36: CAS#% Individualsubstances% % Formula% MW% LogD% … · SiSiSiSi O O O O O O O O O Si Si Si Si Si Si. 141’63’9! Dodecamethylpentasil oxane!(MD3M)! ! C 12H 36O 4Si 5! 384.839!

886-­‐50-­‐0   Terbutryn  

 

C10H19N5S   241.356   3.35  

 

NN

NHN

NH

S