In silico modeling of toxicity of organic chemicals

Author

Zhou, Wei ; Yang, Wei ; Yu, Fucheng ; Ding, Jun ; Wang, Yonghua ; Wang, Xia ; Xu, Xue

Author_Institution

Key Lab. of Mariculture & Biotechnol., Dalian Ocean Univ., Dalian, China

Volume

6

fYear

2010

fDate

16-18 Oct. 2010

Firstpage

2924

Lastpage

2929

Abstract

The purpose of the present study was to develop new statistically validated in silico models to predict the toxicity of organic chemicals using multiple linear regression (MLR) and principal components analysis (PCA). This model applied a diverse set of theoretical molecular descriptors for a set of 468 heterogeneous chemicals with the toxicity data of (LC₅₀)_96h in Pimephales promela. The established in silico models have a reasonable statistical performance (R² >; 0.6 and Q² >; 0.6) for predicting the toxic compounds.

Keywords

biochemistry; bioinformatics; biological techniques; chemistry computing; molecular biophysics; organic compounds; principal component analysis; regression analysis; toxicology; zoology; Pimephales promela; heterogeneous chemicals; in silico models; multiple linear regression; organic chemicals; principal components analysis; theoretical molecular descriptors; toxic compounds; toxicity; MLR; PCA; toxicity prediction;

fLanguage

English

Publisher

ieee

Conference_Titel

Image and Signal Processing (CISP), 2010 3rd International Congress on

Conference_Location

Yantai

Print_ISBN

978-1-4244-6513-2

Type

conf

DOI

10.1109/CISP.2010.5646741

Filename

5646741