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Household chemicals #333

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ANUGAMAGE opened this issue Oct 14, 2024 · 2 comments
Open

Household chemicals #333

ANUGAMAGE opened this issue Oct 14, 2024 · 2 comments
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@ANUGAMAGE
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@kalanakotawalagedara Add household chemicals as a node. Follow below articles. You might need to categorize them as well. If you can find a separate chemical data base for these mentioned in here.
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7084818/
https://bmcpharmacoltoxicol.biomedcentral.com/articles/10.1186/s40360-022-00640-z
https://www.chemistryworld.com/news/certain-household-chemicals-could-pose-a-threat-to-brain-health-research-suggests/4019267.article
https://fa.oregonstate.edu/sites/fa.oregonstate.edu/files/recycling/resources/MR_Class/chapter_6_hazardous_products_in_the_home.pdf

@kalanakotawalagedara
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kalanakotawalagedara commented Oct 18, 2024

Detergents
'diethylene glycol' : 'C(COCCO)O'
'perchloroethylene' : 'C(=C(Cl)Cl)(Cl)Cl'
'butyl cellosolve' : 'CCCCOCCO'
'phosphate edta' : ' C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[O-]P(=O)([O-])[O-] '
'ammonium hydroxide' : '[NH4+].[OH-]'
'diethyl phthalate' : 'CCOC(=O)C1=CC=CC=C1C(=O)OCC'
'dimethyl phthalate' : 'COC(=O)C1=CC=CC=C1C(=O)OC'

Bleach
'chlorine' : 'ClCl'
'sodium hypochlorite' : '[O-]Cl.[Na+]'
'hydrogen peroxide' : 'OO'
'potassium permanganate' : '[O-]Mn(=O)=O.[K+]'

Surface cleaners
'sodium hydroxide' : '[OH-].[Na+]'
'hydrochloric acid' : 'Cl'
'brass' : ' [Cu].[Zn].[Pb]'
'chloroxylenol' : 'CC1=CC(=CC(=C1Cl)C)O'
'1,4- dioxane' : 'C1COCCO1'

Disinfectants
'triclosan' : 'C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl'
'benzalkonium chloride' : '[Cl-].CCCCCCCCCCCCN+(C)CC1=CC=CC=C1'
'isopropyl alcohol' : 'CC(C)O'
'chlorohexidine' : r 'C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl'
'hydrogen peroxide' : 'OO'
'potassium chlorate' : '[O-]Cl(=O)=O.[K+]'
'potassium iodate' : '[O-]I(=O)=O.[K+]'
'potassium permanganate' : '[O-]Mn(=O)=O.[K+]'
'phenol' : 'C1=CC=C(C=C1)O'
'formaldehyde' : 'C=O'
'boric acid' : 'B(O)(O)O'
'triclosan' : 'C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl'
'oligo(2-(2-ethoxy)-ethoxyethyl)guanidinium chloride' : 'Cl.NC(N)=N.NCCOCCOCCN'
'polyhexamethylene guanidine' : 'Cl.NC(N)=N.NCCCCCCN'
'hexadecyltrimethylammonium bromide' : ' CCCCCCCCCCCCCCCCN+(C)C.[Br-]'
'methyltrioctylammonium chloride' : 'CCCCCCCCN+(CCCCCCCC)CCCCCCCC.[Cl-] '
'methylbenzethonium chloride' : ' CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCCN+(C)CC2=CC=CC=C2.[Cl-]'
'tributyltetradecylphosphonium chloride' : 'CCCCCCCCCCCCCCP+(CCCC)CCCC.[Cl-]'
'didecyl dimethyl ammonium chloride' : 'CCCCCCCCCCN+(C)CCCCCCCCCC.[Cl-]'

Cosmetics
'oxybenzone' : 'COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O'
'hydroquinone' : 'C1=CC(=CC=C1O)O'
'diethyl phthalate' : 'CCOC(=O)C1=CC=CC=C1C(=O)OCC'

Organophosphate flame retardants
'tris(1,3-dichloro-2-propyl)phosphate' : 'C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl'
'tris(2,3-dibromopropyl) phosphate' : 'C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br'

@ANUGAMAGE
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ANUGAMAGE commented Oct 18, 2024

@kalanakotawalagedara use lower class letters for the names.

Eg : 'tris(2,3-dibromopropyl) phosphate' : 'C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br'
Double check the smiles before doing the pr.

Categorize like this in Global Chem chemical space
Global Chem > house_hold_chemicals > detergents.py
> bleach.py
> surface_cleaners.py
>....

#!/usr/bin/env python3
#
# GlobalChem - Detergents
#
# -------------------------------

class Detergents(object):

  def __init__(self):

    self.name = 'detergents'

  @staticmethod
  def get_smiles():

    smiles = {
'diethylene glycol' : 'C(COCCO)O',
'perchloroethylene' : 'C(=C(Cl)Cl)(Cl)Cl',
'butyl cellosolve' : 'CCCCOCCO',
'phosphate EDTA' : ' C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.[O-]P(=O)([O-])[O-] ',
'ammonium hydroxide' : '[NH4+].[OH-]',
'phthalates' : 'CNCCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F',

    }

    return smiles

  @staticmethod
  def get_smarts():

    smarts = {

 }

    return smarts

Do the same for others

Talk with @YAPAAS about cleaning supplies and how you gonna add a node.

And there are many chemicals as phthalates. What phthalates need to include in here? All of them or specific types. Figure that out and expand.
Link : https://en.wikipedia.org/wiki/Phthalates#:~:text=Phthalates%20(US%3A%20%2F%CB%88%CE%B8,transparency%2C%20durability%2C%20and%20longevity.

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