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PureP-ML

PureP-ML enables users to determine the estimated property values of pure chemical compounds by giving the compound SMILES. (SMILE stands for simplified molecular-input line-entry system, is a line notation specification for describing chemical structures).

PureP-ML offers two models, the GP-WP model and the GC-ML model for estimating the property values of pure chemical compounds.

The 20 estimated property values predicted by the GP-WP model
  1. Normal boiling point (Tb)
  2. Critical volume (Vc)
  3. Critical temperature (Tc)
  4. Critical pressure (Pc)
  5. Autoignition temperature (AiT)
  6. Bioconcentration factor (Bcf)
  7. Gibbs energy of formation at 298 K (Gf)
  8. Standard enthalpy of formation (Hf)
  9. Enthalpy of fusion at 298 K (Hfus)
  10. Hildebrand solubility parameter (HsolP)
  11. Enthalpy of vaporization at 298 K (Hv)
  12. LC50 (fathead minnow) (Lc50_fm)
  13. Toxicity (oral rat) (Ld50)
  14. Liquid molar volume at 298 K (Lmv)
  15. Octanol–water partition coefficient (log(P))
  16. Aqueous solubility (log(WS))
  17. Permissible exposure limit (Osha_twa)
  18. Photochemical oxidation potential (Pco)
  19. Acid dissociation constant (PKa)
  20. Normal melting point (Tm)

The 25 estimated property values predicted by the GC-ML model
  1. Normal boiling point (Tb)
  2. Critical volume (Vc)
  3. Critical temperature (Tc)
  4. Critical pressure (Pc)
  5. Autoignition temperature (AiT)
  6. Bioconcentration factor (Log(BCF))
  7. Gibbs energy of formation at 298 K (Gf)
  8. Standard enthalpy of formation (Hf)
  9. Enthalpy of fusion at 298 K (Hfus)
  10. Hildebrandt solubility parameter at 298 K (HsolP)
  11. Enthalpy of vaporization at 298 K (Hv)
  12. LC50 (fathead minnow) (-Log(Lc50_fm))
  13. LC50 (oral rat) (-Log(Ld50))
  14. Liquid molar volume at 298 K (Lmv)
  15. Octanol–water partition coefficient (Log(P))
  16. Aqueous solubility (log(Ws))
  17. Pitzer’s Acentric Factor (Omega)
  18. Photochemical oxidation potential (-Log(PCO))
  19. Acid dissociation constant (PKa)
  20. Normal melting point (Tm)
  21. Flash point (Fp)
  22. Hansen solubility parameter – Dispersion (HansenD)
  23. Hansen solubility parameter – H2-bond (HansenH)
  24. Hansen solubility parameter – polar (HansenP)
  25. Permissible exposure limit Log(PEL)

PureP-ML’s Interface

The result interface of PureP-ML

Exporting the result from PureP-ML to the excel file

Interested in our software? Please contact us for more information.

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