Prediction models with multiple machine learning algorithms for POPs: The calculation of PDMS-air partition coefficient from molecular descriptor
出版年份 2021 全文链接
标题
Prediction models with multiple machine learning algorithms for POPs: The calculation of PDMS-air partition coefficient from molecular descriptor
作者
关键词
POPs, Passive sampling, PDMS-air partition coefficient, QSPR, Machine learning algorithms
出版物
JOURNAL OF HAZARDOUS MATERIALS
Volume 423, Issue -, Pages 127037
出版商
Elsevier BV
发表日期
2021-08-26
DOI
10.1016/j.jhazmat.2021.127037
参考文献
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- (2020) Oscar Deniz et al. International Journal of Machine Learning and Cybernetics
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- (2020) Yoshiyuki Kobayashi et al. ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
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- (2020) Tengyi Zhu et al. JOURNAL OF HAZARDOUS MATERIALS
- Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications
- (2020) Chia-Hsiu Chen et al. Journal of Cheminformatics
- Inclusion of molecular descriptors in predictive models improves pesticide soil-air partitioning estimates
- (2020) Mohammad Nazrul Islam et al. CHEMOSPHERE
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- (2020) Weihao Tang et al. CHEMOSPHERE
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- (2020) Louise M. van Mourik et al. ENVIRONMENTAL POLLUTION
- Random forest predictive model development with uncertainty analysis capability for the estimation of evapotranspiration in an arid oasis region
- (2020) Min Wu et al. HYDROLOGY RESEARCH
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- (2020) Yoshiyuki Kobayashi et al. ENVIRONMENTAL RESEARCH
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- (2020) Xinliang Yu et al. WATER ENVIRONMENT RESEARCH
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- (2020) Tengyi Zhu et al. CHEMOSPHERE
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- (2019) Yufeng Zhao et al. CHEMICAL ENGINEERING JOURNAL
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- (2019) Mark L. Brusseau WATER RESEARCH
- Calibration of polydimethylsiloxane and polyurethane foam passive air samplers for measuring semi volatile organic compounds using a novel exposure chamber design
- (2019) Peter C. Tromp et al. CHEMOSPHERE
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- (2019) Edoardo Carnesecchi et al. SCIENCE OF THE TOTAL ENVIRONMENT
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- (2019) Huijuan Liu et al. ENVIRONMENTAL POLLUTION
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- (2018) Wenjun Wang et al. DALTON TRANSACTIONS
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- (2018) Chia-Hsiu Chen et al. JOURNAL OF FLUORESCENCE
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- A combined quantitative property-property relationship (QPPR) for estimating packaging-food and solid material-water partition coefficients of organic compounds
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- Modeling the pH and temperature dependence of aqueousphase hydroxyl radical reaction rate constants of organic micropollutants using QSPR approach
- (2017) Shikha Gupta et al. ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
- QSAR studies on partition coefficients of organic compounds for polydimethylsiloxane of solid-phase microextraction devices
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- (2017) M. S. Neiband et al. SAR AND QSAR IN ENVIRONMENTAL RESEARCH
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- (2012) Liudmyla N. Ognichenko et al. Molecular Informatics
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- (2011) Satoshi Endo et al. ANALYTICAL CHEMISTRY
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- (2011) Meng Yuan et al. ANALYTICAL CHEMISTRY
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- (2011) Ludovic Tuduri et al. TRAC-TRENDS IN ANALYTICAL CHEMISTRY
- Addressing the environmental risk of persistent organic pollutants in China
- (2011) Bin Wang et al. Frontiers of Environmental Science & Engineering
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- (2010) Erica L. DiFilippo et al. ENVIRONMENTAL SCIENCE & TECHNOLOGY
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- (2010) Peng Lu et al. MEDICINAL CHEMISTRY RESEARCH
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- (2009) Hassan GOLMOHAMMADI et al. ANALYTICAL SCIENCES
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- Application of a genetic algorithm and an artificial neural network for global prediction of the toxicity of phenols to Tetrahymena pyriformis
- (2009) Aziz Habibi-Yangjeh et al. MONATSHEFTE FUR CHEMIE
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- (2008) Gesine Witt et al. CHEMOSPHERE
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- (2008) Qiong Li et al. ENERGY CONVERSION AND MANAGEMENT
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- (2008) Gerrit Schüürmann et al. Journal of Chemical Information and Modeling
- Investigation of different linear and nonlinear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector machine
- (2008) Siavash Riahi et al. JOURNAL OF HAZARDOUS MATERIALS
- Progress and perspectives of quantitative structure-activity relationships used for ecological risk assessment of toxic organic compounds
- (2008) JingWen Chen et al. Science in China. Series B, Chemistry
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