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Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse by Guohui Sun; Yifan Zhang; Luyu Pei; Yuqing Lou; Yao Mu; Jiayi Yun; Feifan Li; Yachen Wang; Zhaoqi Hao; Sha Xi; Chen Li; Chuhan Chen; Lijiao Zhao; Na Zhang; Rugang Zhong; Yongzhen Peng is a Environmental Science article available to read on EtoBox.

What is Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse about?

The information of the acute oral toxicity for most polycyclic aromatic hydrocarbons (PAHs) in mammals are lacking due to limited experimental resources, leading to a need to develop reliable in silico methods to evaluate the toxicity endpoint. In this study, we developed the quantitative structure-activity relationship (QSAR) models by genetic algorithm (GA) and multiple linear regression (MLR) for the rat acute oral toxicity (LD 50 ) of PAHs following the strict validation principles of QSAR modeling recommended by OECD. The best QSAR model comprised eight simple 2D descriptors with definite physicochemical meaning, which showed that maximum atom-type electrotopological state, van der Waals surface area, mean atomic van der Waals volume, and total number of bonds are main influencing factors for the toxicity endpoint. A true external set (554 compounds) without rat acute oral toxicity values, and 22 limit test compounds, were firstly predicted along with reliability assessment. We also compared our proposed model with the OPERA predictions and recently published literature to prove the prediction reliability. Furthermore, the interspecies toxicity (iST) models of PAHs between rat

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Author

Guohui Sun; Yifan Zhang; Luyu Pei; Yuqing Lou; Yao Mu; Jiayi Yun; Feifan Li; Yachen Wang; Zhaoqi Hao; Sha Xi; Chen Li; Chuhan Chen; Lijiao Zhao; Na Zhang; Rugang Zhong; Yongzhen Peng

Publisher

Elsevier BV

Published

2021

Language

EN

Field

Environmental Science (Physical Sciences)