Method for predicting PUF film-air partition coefficient of POPs based on theoretical linear solvation energy relationship model
A relational model and partition coefficient technology, applied in chemical property prediction, computational theoretical chemistry, chemical data mining, etc., can solve problems such as narrow application domain, single compound type, lack of model characterization parameters, etc., to achieve simple, fast, labor-saving, The effect of good goodness of fit
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Embodiment 1
[0041] Given a compound PCB-74 predict its log K PA value; first, after preprocessing, the molecular structure descriptor α value is calculated by using MOPAC software to be 195.384, and the h of the substance is obtained according to the calculation formula (2) i The value is 0.0148PA The predicted value is 6.71, the experimental value is 6.52, and the predicted value is very close to the experimental value.
Embodiment 2
[0043] Given a compound PCB-105 predict its log K PA value; first, after preprocessing, the molecular structure descriptor α value is calculated by using MOPAC software to be 208.795, and the h of the substance is obtained according to the calculation formula (2) i The value is 0.0169PA The predicted value is 6.95, the experimental value is 6.85, and the predicted value is very close to the experimental value.
Embodiment 3
[0045] Given a compound Fluorene predict its log K PA value; first, after preprocessing, the molecular structure descriptor α value is calculated by using MOPAC software to be 148.730, and the h of the substance is obtained according to the calculation formula (2) i The value is 0.0086PA The predicted value is 5.02, the experimental value is 5.81, and the predicted value is very close to the experimental value.
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