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Citation: ZENG Yu-Xiang, WANG Chao, WANG Bing-Qiang. Prediction of Solubilities of Hydrocortisone in Various Solvents via Artificial Neural Network[J]. Chinese Journal of Applied Chemistry, ;2009, 26(11): 1367-1370. shu

Prediction of Solubilities of Hydrocortisone in Various Solvents via Artificial Neural Network

1.
a Enviromental Engineering Department, Tianjin Bohai Vocational Technical College, Tianjin 300402;
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b Tianjin Academy of Environmental Sciences, Tianjin

Corresponding author: ZENG Yu-Xiang,
Received Date: 10 October 2008
Available Online: 9 April 2009
Fund Project: 天津市高等学校科技发展基金计划资助项目(20060218) (20060218)

The structure parameters E_HOMO,E_LUMO,q⁺,q^-,μ,E_total of seventeen solvents such as water,alcohols,aldehydes,esters,fluoroalkanes were calculated at B3LYP/6-31G(d) level.By means of error back-propagation(BP) algorithm artificial neural network(ANN) and 7 hidden layer units,the relationship between each of E_HOMO,E_LUMOq⁺,q^-,μ,E_total,V_M,ε,T and solubility of hydrocortisone in various solvents at different temperatures were established.The solubilities of hydrocortisone under various conditions were predicted by virture of ANN with an average relative error of 7.0%.
- artificial neural network,
- hydrocortisone,
- solubility,
- quantum chemical calculation
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