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Application of BP Neural Network into the Kow of Chemical Contaminants

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Abstract:

The octanol / water partition coefficient (Kow) is an important physical parameters to describe their behavior in the environment. However, because of some reasons, it is difficult to determine the octanol / water partition coefficient of each compound accurately. In this paper, we will introduce RBF neural network and molecular bond connectivity index to forecast the solubility of organic compounds in water. The result is better using the BP network to predict, the correlation coefficient has achieved 0.998, the prediction error in the permission scope.

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Info:

Periodical:

Advanced Materials Research (Volumes 121-122)

Pages:

574-578

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.121-122.574

Citation:

Cite this paper

Online since:

June 2010

Authors:

Hui Yu Jiang, Min Dong, Wei Li

Keywords:

BP Neural Network (BPNN), Chemical Contaminants, Kow

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© 2010 Trans Tech Publications Ltd. All Rights Reserved

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References

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[1] Cyclopentane 1. 7680 2. 5000 2. 05.

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[2] Cyclohexane 2. 1218 3. 0000 2. 46.

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[3] Methylcyclopentane 2. 0468 2. 8938 2. 35.

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[4] Methylcyclohexane 2. 4004 3. 3938 2. 76.

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[5] 1 - cis -2 - II Methylcyclohexane 2. 6891 3. 8084 3. 07.

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[6] Ethylcyclohexylcarboxylic 2. 7712 3. 9317 3. 41.

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[7] Propyl cyclohexane 3. 1248 4. 4317 3. 95.

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[8] Decane ring 3. 5360 5. 0000 4. 42.

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[9] Cyclopentene 1. 6089 2. 1497 1. 75.

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[10] Cyclohexene 1. 9625 2. 6497 2. 16.

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[11] Heptene ring 2. 3161 3. 1497 2. 57.

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[12] Benzene 1. 6458 2. 0000 2. 13.

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[13] Toluene 1. 9212 2. 4107 2. 69.

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[14] Ethylbenzene 2. 3019 2. 9714 3. 15.

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[15] Xylene 2. 2006 2. 8274 3. 15.

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[16] Propylbenzene 2. 6555 3. 4714 3. 68.

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[18] 1, 2, 4 - Trimethylbenzene 2. 4760 3. 2381 3. 65.

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[19] N-butyl benzene 3. 0091 3. 9714 4. 18.

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[21] henylcyclohexane 3. 7163 4. 9714 5. 24.

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[22] G benzene 4. 0699 5. 4714 5. 78.

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[23] Octyl phenyl 4. 4235 5. 9714 6. 30.

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[24] nonylbenzene 4. 7771 6. 4714 6. 84.

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[25] Decylbenzene 5. 1307 6. 9714 7. 35.

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[26] 11 alkylbenzene 5. 4843 7. 4714 7. 89.

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[27] 13 alkylbenzene 6. 1915 8. 4714 8. 97.

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[28] 17 alkylbenzene 7. 6059 9. 4714 11. 13.

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