Citation: ZHANG Xiao-Long, ZHOU Zhi-Xiang, LIU Yang-Hua, FAN Xue-Lan, LI Han-Dong, WANG Jian-Tao. Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods[J]. Chinese Journal of Structural Chemistry, ;2014, 33(2): 244-252. shu

Predicting the Acute Toxicity of Aromatic Amines by Linear and Nonlinear Regression Methods

1.
a College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100124, China;
2.
b Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
3.
c Chinese Research Academy of Environmental Sciences, Beijing 100012, China

Received Date: 4 June 2013
Available Online: 22 September 2013
Fund Project: Supported by the Ministry of Environmental Protection of China (No.2011467037) (No.2011467037)

In current paper, a quantitative structure-activity relationship (QSAR) study was performed for the prediction of acute toxicity of aromatic amines. A set of 56 compounds was randomly divided into a training set of 46 compounds and a test set of 10 compounds. The electronic and topological descriptors computed by the Scigress package and Dragon software were used as predictor variables. Multiple linear regression (MLR) and support vector machine (SVM) were utilized to build the linear and nonlinear QSAR models, respectively. The obtained models with five descriptors show strong predictive ability. The linear model fits the training set with R²=0.71, with higher SVM values of R²=0.77. The validation results obtained from the test set indicate that the SVM model is comparable or superior to that obtained by MLR, both in terms of prediction ability and robustness.
- aromatic amines,
- acute toxicity,
- quantitative structure-activity relationship (QSAR),
- support vector machine (SVM),
- multiple linear regression (MLR)
1. [1]
  Jun Zhang , Zhiyao Zheng , Can Zhu . Stereochemical editing: Catalytic racemization of secondary alcohols and amines. Chinese Chemical Letters, 2024, 35(5): 109160-. doi: 10.1016/j.cclet.2023.109160
2. [2]
  Xiaojuan Lv , Yuting Dong , Hongliang Huang , Dariusz W. Szczepanik , Naoki Aratani , Takahisa Ikeue , Feng Chen , Tao Zhang , Fengxian Qiu , Toshiharu Teranishi , Songlin Xue . Local aromatic ring cleaves the global aromatic ring in hexaphyrin(2.1.2.1.2.1). Chinese Chemical Letters, 2025, 36(7): 110435-. doi: 10.1016/j.cclet.2024.110435
3. [3]
  Xin Li , Jia-Min Lu , Bo Li , Chen Zhao , Bei-Bei Yang , Li Li . Chiroptical sensing for remote chiral amines via a C–H activation reaction. Chinese Chemical Letters, 2025, 36(5): 110310-. doi: 10.1016/j.cclet.2024.110310
4. [4]
  Yizhi Ge , Jiahui Zou , Hui Liu , Wei He , Huanfeng Zhu . Cisplatin-polyphenol complex liposomes reduce chemotherapy toxicity. Chinese Chemical Letters, 2026, 37(1): 111450-. doi: 10.1016/j.cclet.2025.111450
5. [5]
  Lu Li , Jianing Shen , Qinkun Xiao , Chaozheng He , Jinzhou Zheng , Chaoqin Chu , Chen Chen . Stable crystal structure prediction using machine learning-based formation energy and empirical potential function. Chinese Chemical Letters, 2025, 36(11): 110421-. doi: 10.1016/j.cclet.2024.110421
6. [6]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
7. [7]
  Ruimiao Chang , Xinying Qu , Yuting Ye , Ying Qu , Bingyang Chu , Zhiyong Qian . Current advances in nanomedicine-based therapies for acute kidney injury. Chinese Chemical Letters, 2025, 36(10): 110802-. doi: 10.1016/j.cclet.2024.110802
8. [8]
  Dou Zhang , Xinyi Cai , Yimin Li , Yong Liu , Long Qiu , Zhenying Diao , Xuyi Liu , Yuta Nishina , Yajuan Zou , Jianbo Sun , Shujing Liang , Daxiang Cui , Ting Yin . Nanozyme with dual enzyme activity mediating cascade catalytic therapy synergize multiple functions for antitumor therapy. Chinese Chemical Letters, 2026, 37(3): 111569-. doi: 10.1016/j.cclet.2025.111569
9. [9]
  Wen-Tao Ouyang , Jun Jiang , Yan-Fang Jiang , Ting Li , Yuan-Yuan Liu , Hong-Tao Ji , Li-Juan Ou , Wei-Min He . Sono-photocatalytic amination of quinoxalin-2(1H)-ones with aliphatic amines. Chinese Chemical Letters, 2024, 35(10): 110038-. doi: 10.1016/j.cclet.2024.110038
10. [10]
  Jianju Li , Xinwei Chen , Yang Yu , Hao Ma , Xinhui Xia , Zixuan Zhao , Junqiu Jiang , Qingliang Zhao , Yingzi Lin , Liangliang Wei . Insights into bioavailable heavy metal impact driven by sludge application on soil nitrification: Toxicity thresholds and influential factors. Chinese Chemical Letters, 2025, 36(7): 110410-. doi: 10.1016/j.cclet.2024.110410
11. [11]
  Jingyi Yang , Sihan Wang , Xubiao Luo , Zhenyang Yu , Yanbo Zhou . Fenton-like process in antibiotic-containing wastewater treatment: Applications and toxicity evaluation. Chinese Chemical Letters, 2025, 36(12): 110996-. doi: 10.1016/j.cclet.2025.110996
12. [12]
  Xuanbo Zhang , Feng Fang , Na Li , Huicong Zhang , Kaiyuan Wang , Zhiqiang Yu , Jin Sun . From reversible to irreversible: Albumin-hitchhiking gemcitabine prodrugs for enhanced antitumor efficacy and reduced toxicity. Chinese Chemical Letters, 2026, 37(2): 111452-. doi: 10.1016/j.cclet.2025.111452
13. [13]
  Yang Gao , Xiaocheng Wei , Jing Sun , Shaohu Ouyang . Adsorption, transformation, biodegradation and potential ecological toxicity of iron-based nanoparticles in the aqueous environment. Chinese Chemical Letters, 2026, 37(4): 111600-. doi: 10.1016/j.cclet.2025.111600
14. [14]
  Jieyu Liu , Junze Zhang , Haigang Deng , Shuoao Wang , Xingxing Jiang , Li Wang , Changhong Wang . Understanding the activity origin of Pd-anchored single-atom alloy catalysts for NO-to-NH₃ conversion by DFT studies and machine learning. Chinese Chemical Letters, 2025, 36(12): 110656-. doi: 10.1016/j.cclet.2024.110656
15. [15]
  Piao Tang , Xin Wen , Jindong Chen , Ning Ye , Guang Peng . Ag(Te2O3)(PO4): The first Ag-containing phosphate-tellurite non-linear optical crystal featuring novel zigzag layered structure. Chinese Journal of Structural Chemistry, 2026, 45(1): 100763-100763. doi: 10.1016/j.cjsc.2025.100763
16. [16]
  Xiuhua Wang , Jianrong Steve Zhou . A dicationic nickel complex-catalyzed asymmetric synthesis of chiral benzylic amines: Evolution from reductive amination to borrowing hydrogen reaction. Chinese Chemical Letters, 2026, 37(2): 111148-. doi: 10.1016/j.cclet.2025.111148
17. [17]
  Weijian Zhang , Xianyu Deng , Liying Wang , Jian Wang , Xiuting Guo , Lianggui Huang , Xinyi Wang , Jun Wu , Linjia Jiang . Poly(ferulic acid) nanocarrier enhances chemotherapy sensitivity of acute myeloid leukemia by selectively targeting inflammatory macrophages. Chinese Chemical Letters, 2024, 35(9): 109422-. doi: 10.1016/j.cclet.2023.109422
18. [18]
  Zhengyi Shi , Jie Yin , Yang Xiao , Zhangrong Hou , Fei Song , Jianping Wang , Qingyi Tong , Changxing Qi , Yonghui Zhang . Unprecedented sesquiterpene-polycyclic polyprenylated acylphloroglucinol adduct against acute myeloid leukemia via inhibiting mitochondrial complex Ⅴ. Chinese Chemical Letters, 2024, 35(10): 109458-. doi: 10.1016/j.cclet.2023.109458
19. [19]
  Xiaoshuai Wu , Bailei Wang , Yichen Li , Xiaoxuan Guan , Mingjing Yin , Wenquan Lv , Yin Chen , Fei Lu , Tao Qin , Huyang Gao , Weiqian Jin , Yifu Huang , Cuiping Li , Ming Gao , Junyu Lu . NIR driven catalytic enhanced acute lung injury therapy by using polydopamine@Co nanozyme via scavenging ROS. Chinese Chemical Letters, 2025, 36(2): 110211-. doi: 10.1016/j.cclet.2024.110211
20. [20]
  Dandan Tang , Ningge Xu , Yuyang Fu , Wei Peng , Jinsheng Wu , Heng Liu , Fabiao Yu . Rationally designed an innovative proximity labeling near-infrared fluorogenic probe for imaging of peroxynitrite in acute lung injury. Chinese Chemical Letters, 2025, 36(5): 110082-. doi: 10.1016/j.cclet.2024.110082

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(2051)
HTML views(85)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return