Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse
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-...
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| Format: | Article |
| Language: | English |
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Elsevier
2021-10-01
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| Series: | Ecotoxicology and Environmental Safety |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0147651321006370 |
| id |
doaj-d36b7232ceba4aec9535506da82727e1 |
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| record_format |
Article |
| collection |
DOAJ |
| language |
English |
| format |
Article |
| sources |
DOAJ |
| 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 |
| spellingShingle |
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 Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse Ecotoxicology and Environmental Safety PAHs Acute oral toxicity QSAR Interspecies toxicity model Toxicity prediction |
| author_facet |
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 |
| author_sort |
Guohui Sun |
| title |
Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse |
| title_short |
Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse |
| title_full |
Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse |
| title_fullStr |
Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse |
| title_full_unstemmed |
Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse |
| title_sort |
chemometric qsar modeling of acute oral toxicity of polycyclic aromatic hydrocarbons (pahs) to rat using simple 2d descriptors and interspecies toxicity modeling with mouse |
| publisher |
Elsevier |
| series |
Ecotoxicology and Environmental Safety |
| issn |
0147-6513 |
| publishDate |
2021-10-01 |
| description |
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 (LD50) 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 and mouse were also established, validated and employed for filling data gap. Overall, our developed models should be applicable to new or untested or not yet synthesized PAHs falling within the applicability domain (AD) of the models for rapid acute oral toxicity prediction, thus being important for environmental or personal exposure risk assessment under regulatory frameworks. |
| topic |
PAHs Acute oral toxicity QSAR Interspecies toxicity model Toxicity prediction |
| url |
http://www.sciencedirect.com/science/article/pii/S0147651321006370 |
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doaj-d36b7232ceba4aec9535506da82727e12021-08-02T04:38:37ZengElsevierEcotoxicology and Environmental Safety0147-65132021-10-01222112525Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouseGuohui Sun0Yifan Zhang1Luyu Pei2Yuqing Lou3Yao Mu4Jiayi Yun5Feifan Li6Yachen Wang7Zhaoqi Hao8Sha Xi9Chen Li10Chuhan Chen11Lijiao Zhao12Na Zhang13Rugang Zhong14Yongzhen Peng15Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China; Corresponding authors.Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR China; Corresponding authors.Beijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaBeijing Key Laboratory of Environmental and Viral Oncology, College of Life Science and Chemistry, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaNational Engineering Laboratory for Advanced Municipal Wastewater Treatment and Reuse Technology, College of Environmental and Chemical Engineering, Faculty of Environment and Life, Beijing University of Technology, Beijing 100124, PR ChinaThe 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 (LD50) 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 and mouse were also established, validated and employed for filling data gap. Overall, our developed models should be applicable to new or untested or not yet synthesized PAHs falling within the applicability domain (AD) of the models for rapid acute oral toxicity prediction, thus being important for environmental or personal exposure risk assessment under regulatory frameworks.http://www.sciencedirect.com/science/article/pii/S0147651321006370PAHsAcute oral toxicityQSARInterspecies toxicity modelToxicity prediction |