Lorentz JÄNTSCHI and Sorana BOLBOACA (2006) Molecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls

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Molecular Descriptors Family on Structure Activity Relationships 6. Octanol-Water Partition Coefficient of Polychlorinated Biphenyls

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CONTRIBUTORS:

	Author:	Lorentz JÄNTSCHI (Technical University of Cluj-Napoca)
	Author:	Sorana BOLBOACA (Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca)

JOURNAL:

Leonardo Electronic Journal of Practices and Technologies, 5(8), 71 - 86.

YEAR:

2006

PUB TYPE:

Journal Article

SUBJECT(S):

None

DISCIPLINE:

Biochemistry

HTTP:

http://lejpt.academicdirect.org/A08/71_86.pdf

LANGUAGE:

English

PUB ID:

103-435-756 (Last edited on 2007/06/30 07:05:16 GMT-6)

SPONSOR(S):

ABSTRACT:
Octanol-water partition coefficient of two hundred and six polychlorinated biphenyls was model by the use of an original method based on complex information obtained from compounds structure. The regression analysis shows that best results are obtained in four-varied model (r2 = 0.9168). The prediction ability of the model was studied through leave-one-out analysis (r2cv(loo) = 0.9093) and in training and test sets analysis. Modeling the octanol-water partition coefficient of polychlorinated biphenyls by integration of complex structural information provide a stable and performing four-varied model, allowing us to make remarks about relationship between structure of polychlorinated biphenyls and associated octanol-water partition coefficients.

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