Table 3 Chemical structure descriptors that were significantly negatively correlated with iPSC-derived cardiomyocyte bioactivity phenotypes after exposure to PFAS

Atoms

SGR10004

[-] Chronotrope

11

56

Fluorine (≥ 5 fluorine atoms present)

Asystole

4

SGR10013

[-] Chronotrope

7

56

Any carbon

Asystole

5

SGR10022

[-] Chronotrope

8

56

sp3 Carbon

Asystole

5

SGR10029

[-] Chronotrope

10

56

Any non-carbon

Asystole

4

Cytotoxicity

2

SGR10043

[-] Chronotrope

12

56

Tetrasubstituted sp3 carbon

Asystole

4

Cytotoxicity

1

SGR10068^d

[+] Chronotrope

1

9

Oxygen with two heavy atom substitutions

SGR10032^d

[+] Chronotrope

2

3

Methyl-group

Atom Pairs

SGR10521

[-] Chronotrope

11

54

Two halogens, 3 bonds away (≥ 4 occurrences)

Asystole

3

SGR10553

[-] Chronotrope

12

53

Two halogens, 4 bonds away (≥ 4 occurrences)

Asystole

3

SGR10583

[-] Chronotrope

10

44

Two halogens, 5 bonds away (≥ 4 occurrences)

Asystole

4

Cytotoxicity

2

SGR10786^d

[+] Chronotrope

5

8

OH-mediated intramolecular hydrogen-bonds

SGR10112^d

[+] Chronotrope

4

7

Two oxygens, 3 bonds away

SGR10199^d

[+] Chronotrope

2

3

Two oxygens, 5 bonds away

Bioavailability

SGR10261,

SGR10780

[-] Chronotrope

13

56

F-C-F group (≥ 3 occurrences)

Asystole

4

SGR10805

[-] Chronotrope

6

51

X-C-X moiety (X = O, N, or F)

Asystole

3

SGR10633,

SGR10708^d

[+] Chronotrope

1

17

Primary alkyl bonded to O, N,S, or P atoms

SGR10275,

SGR10295^d

[+] Chronotrope

1

12

Primary alcohol

SGR10169^d

[+] Chronotrope

1

8

Dialkyl ether

SGR10795^d

Cytotoxicity

1

4

Primary carbon bonded to 2 fluorines

Asystole

1

SGR10290^d

[+] Chronotrope

5

3

Ethylene glycols and their mono-ethers

SGR10418,

SGR10493,

SGR10684,

SGR10736 ^d

[+] Chronotrope

2

3

Secondary alcohol

SGR10354^d

[+] Chronotrope

5

2

Isopropanol moiety

SGR10668^d

[+] Chronotrope

3

2

Methoxy or methylamino group

Functional Groups

SGR10009

SGR10205

[-] Chronotrope

11

56

Fluorine bonded to aliphatic carbon (≥ 5 occurrences)

Asystole

4

SGR10308

[-] Chronotrope

10

56

Potential hydrogen-bond acceptors (≥ 6 occurrences)

Asystole

4

Cytotoxicity

2

SGR10829

[+] Chronotrope

1

55

Potential hydrogen-bond donors

SGR10428

[-] Chronotrope

11

54

1,2-Dihalogenated ethyl (≥ 4 occurrences)

Asystole

3

SGR10092

[-] Chronotrope

10

53

1,1,2,2-Tetrafluorinated ethyl

Asystole

3

SGR10797

[-] Chronotrope

6

50

-CF₂- or -O-CF- moiety

Asystole

3

SGR10057

[-] Chronotrope

9

47

1,2,3-Trifluorinated propyl (≥ 6 occurrences)

Asystole

3

SGR10072, SGR10761^d

[+] Chronotrope

1

14

Hydroxyl attached to sp3 carbon

SGR10203^d

[+] Chronotrope

1

8

Ether

SGR10153^d

[+] Chronotrope

1

7

Sulfur bonded to 3 heavy atoms

SGR10109^d

[+] Chronotrope

2

3

CH-OH moiety

SGR10343^d

[-] Chronotrope

1

3

Any primary amine

SGR10289^d

[+] Chronotrope

5

2

Ethylene glycol diol

SGR10587, SGR10099, SGR10703^d

[+] Chronotrope

3

2

Sulfonamide

Asystole

2

Topology

SGR10704^d

Cytotoxicity

11

2

Polyether motifs as in PEGs

[+] Chronotrope

2

SGR10749^d

[+] Chronotrope

5

2

1,2-disubstituted ethanol