CrossRef enabled

PAC Archives

Archive →

Pure Appl. Chem., 2001, Vol. 73, No. 8, pp. 1331-1348

http://dx.doi.org/10.1351/pac200173081331

CHEMISTRY AND THE ENVIRONMENT DIVISION
COMMISSION ON WATER AND SOIL CHEMISTRY

Modeling lifetime and degradability of organic compounds in air, soil, and water systems (IUPAC Technical Report)

A. Sabljic1 and W. Peijnenburg2*

1 Institute Rudjer Boskovic, P.O. Box 180, HR-10002 Zagreb, Croatia
2 RIVM, Laboratory for Ecotoxicology, P.O. Box 1, NL-3720 BA Bilthoven, The Netherlands

CrossRef Cited-by theme picture

CrossRef Cited-by Linking

  • Han Dandan, Li Jing, Cao Haijie, He Maoxia, Hu Jingtian, Yao Side: Theoretical investigation on the mechanisms and kinetics of OH-initiated photooxidation of dimethyl phthalate (DMP) in atmosphere. Chemosphere 2014, 95, 50. <http://dx.doi.org/10.1016/j.chemosphere.2013.07.087>
  • Lim Seung Joo, Fox Peter: Effects of halogenated aromatics/aliphatics and nitrogen(N)-heterocyclic aromatics on estimating the persistence of future pharmaceutical compounds using a modified QSAR model. Science of The Total Environment 2014, 470-471, 348. <http://dx.doi.org/10.1016/j.scitotenv.2013.09.089>
  • Kovacevic Goran, Sabljic Aleksandar: Theoretical study on the mechanism and kinetics of addition of hydroxyl radicals to fluorobenzene. J. Comput. Chem. 2013, 34, 646. <http://dx.doi.org/10.1002/jcc.23175>
  • Kovacevic Goran, Sabljic Aleksandar: Mechanisms and reaction-path dynamics of hydroxyl radical reactions with aromatic hydrocarbons: The case of chlorobenzene. Chemosphere 2013, 92, 851. <http://dx.doi.org/10.1016/j.chemosphere.2013.04.041>
  • Kusic Hrvoje, Koprivanac Natalija, Bozic Ana Loncaric: Environmental aspects on the photodegradation of reactive triazine dyes in aqueous media. Journal of Photochemistry and Photobiology A: Chemistry 2013, 252, 131. <http://dx.doi.org/10.1016/j.jphotochem.2012.11.018>
  • Juretic Daria, Kusic Hrvoje, Papic Ana, Smidt Marina, Jezovita Oskar, Peternel Igor, Bozic Ana Loncaric: Modeling of photodegradation kinetics of aromatic pollutants in water matrix. Journal of Photochemistry and Photobiology A: Chemistry 2013, 271, 65. <http://dx.doi.org/10.1016/j.jphotochem.2013.08.005>
  • He Jia, Qin Weichao, Zhang Xujia, Wen Yang, Su Limin, Zhao Yuanhui: Linear and nonlinear relationships between biodegradation potential and molecular descriptors/fragments for organic pollutants and a theoretical interpretation. Science of The Total Environment 2013, 444, 392. <http://dx.doi.org/10.1016/j.scitotenv.2012.12.012>
  • Huang Xianwei, Yu Xinliang, Yi Bing, Zhang Shihua: Prediction of rate constants for the reactions of alkanes with the hydroxyl radicals. J Atmos Chem 2012, 69, 201. <http://dx.doi.org/10.1007/s10874-012-9237-2>
  • Shi Jun, Han Xu, Zhu Zhiliang, Deng Huiping: Identification of Cytotoxicity Intermediate Products and Degradation Pathways for Microcystins Using Low-Frequency Ultrasonic Irradiation. Water Air Soil Pollut 2012, 223, 5027. <http://dx.doi.org/10.1007/s11270-012-1254-x>
  • Hiller Edgar, Tatarková Veronika, Šimonovičová Alexandra, Bartal’ Mikuláš: Sorption, desorption, and degradation of (4-chloro-2-methylphenoxy)acetic acid in representative soils of the Danubian Lowland, Slovakia. Chemoshere 2012, 87, 437. <http://dx.doi.org/10.1016/j.chemosphere.2011.12.021>
  • Lim Seung Joo, Fox Peter: Estimating the persistence of organic contaminants in indirect potable reuse systems using quantitative structure activity relationship (QSAR). Science of The Total Environment 2012, 433, 1. <http://dx.doi.org/10.1016/j.scitotenv.2012.06.041>
  • Petit Alban S., Harvey Jeremy N.: Atmospheric hydrocarbon activation by the hydroxyl radical: a simple yet accurate computational protocol for calculating rate coefficients. PCCP 2012, 14, 184. <http://dx.doi.org/10.1039/c1cp21367a>
  • Rücker Christoph, Kümmerer Klaus: Modeling and predicting aquatic aerobic biodegradation – a review from a user's perspective. Green Chem 2012, 14, 875. <http://dx.doi.org/10.1039/c2gc16267a>
  • Toropov Andrey A., Toropova Alla P., Lombardo Anna, Roncaglioni Alessandra, Brita Nicoletta, Stella Giovanni, Benfenati Emilio: CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors. cent.eur.j.chem. 2012, 10, 1042. <http://dx.doi.org/10.2478/s11532-012-0031-4>
  • Tian Zhimei, Song Chongfu, Li Quanxin: Ab initio study of the potential energy surface and product branching ratios for the reaction of O(1D) with CH3CH2Br. Int J Quantum Chem 2011, 111, 631. <http://dx.doi.org/10.1002/qua.22444>
  • Jiang Jian Lin, Yue Xiang An, Chen Qiu Fen, Gao Zhen: Determination of Ozonization Reaction Rate Constants of Aromatic Pollutants and QSAR Study. Bull Environ Contam Toxicol 2010, 85, 568. <http://dx.doi.org/10.1007/s00128-010-0127-5>
  • Liu Guangming, Zheng Shourong, Xing Xiaoli, Li Yifan, Yin Daqiang, Ding Yongsheng, Pang Weihai: Fe(III)–oxalate complexes mediated photolysis of aqueous alkylphenol ethoxylates under simulated sunlight conditions. Chemosphere 2010, 78, 402. <http://dx.doi.org/10.1016/j.chemosphere.2009.11.002>
  • Meng Junwang, Yang Bo, Zhang Yang, Dong Xinyu, Shu Jinian: Heterogeneous ozonation of suspended malathion and chlorpyrifos particles. Chemosphere 2010, 79, 394. <http://dx.doi.org/10.1016/j.chemosphere.2010.02.008>
  • Miao Heng-Feng, Qin Fang, Tao Guan-Jun, Tao Weny-Yi, Ruan Wen-Quan: Detoxification and degradation of microcystin-LR and -RR by ozonation. Chemosphere 2010, 79, 355. <http://dx.doi.org/10.1016/j.chemosphere.2010.02.024>
  • Garcia-Ac Araceli, Broséus Romain, Vincent Simon, Barbeau Benoit, Prévost Michèle, Sauvé Sébastien: Oxidation kinetics of cyclophosphamide and methotrexate by ozone in drinking water. Chemosphere 2010, 79, 1056. <http://dx.doi.org/10.1016/j.chemosphere.2010.03.032>
  • Fermeglia Maurizio, Longo Gennaro, Toma Letitia: Computer aided design for sustainable industrial processes: Specific tools and applications. AIChE 2009, 55, 1065. <http://dx.doi.org/10.1002/aic.11730>
  • Wang Li, Liu Jing-yao, Gao Hong, Wan Su-qin, Li Ze-sheng: Dual-level direct dynamics studies for the reactions of OH radical with bromine-substituted ethanes. J Comput Chem 2009, 30, 611. <http://dx.doi.org/10.1002/jcc.21093>
  • Wang Ya-nan, Chen Jingwen, Li Xuehua, Zhang Siyu, Qiao Xianliang: Estimation of Aqueous-Phase Reaction Rate Constants of Hydroxyl Radical with Phenols, Alkanes and Alcohols. QSAR Comb Sci 2009, 28, 1309. <http://dx.doi.org/10.1002/qsar.200910027>
  • Ge Ming, Guo Changsheng, Zhu Xingwang, Ma Lili, Han Zhenan, Hu Wei, Wang Yuqiu: Photocatalytic degradation of methyl orange using ZnO/TiO2 composites. Front Environ Sci Eng China 2009, 3, 271. <http://dx.doi.org/10.1007/s11783-009-0035-2>
  • Wang Ya-nan, Chen Jingwen, Li Xuehua, Wang Bin, Cai Xiyun, Huang Liping: Predicting rate constants of hydroxyl radical reactions with organic pollutants: Algorithm, validation, applicability domain, and mechanistic interpretation. Atmosphere Environment 2009, 43, 1131. <http://dx.doi.org/10.1016/j.atmosenv.2008.11.012>
  • Kušić Hrvoje, Rasulev Bakhtiyor, Leszczynska Danuta, Leszczynski Jerzy, Koprivanac Natalija: Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: A QSAR study. Chemosphere 2009, 75, 1128. <http://dx.doi.org/10.1016/j.chemosphere.2009.01.019>
  • Chi Jie: Phthalate acid esters in Potamogeton crispus L. from Haihe River, China. Chemosphere 2009, 77, 48. <http://dx.doi.org/10.1016/j.chemosphere.2009.05.043>
  • Wang Li, Liu Jing-yao, Zhang Gang, Li Ze-sheng: Direct dynamics studies for the reactions of CH3CH2Br with O (3P) and Cl (2P) atoms. Journal of Molecular Structure: THEOCHEM 2009, 897, 36. <http://dx.doi.org/10.1016/j.theochem.2008.11.012>
  • Pavan Manuela, Worth Andrew P.: Review of Estimation Models for Biodegradation. QSAR Comb Sci 2008, 27, 32. <http://dx.doi.org/10.1002/qsar.200710117>
  • Ohura Takeshi, Amagai Takashi, Makino Masakazu: Behavior and prediction of photochemical degradation of chlorinated polycyclic aromatic hydrocarbons in cyclohexane. Chemosphere 2008, 70, 2110. <http://dx.doi.org/10.1016/j.chemosphere.2007.08.064>
  • Papa Ester, Gramatica Paola: Screening of persistent organic pollutants by QSPR classification models: A comparative study. Mol Graph Model 2008, 27, 59. <http://dx.doi.org/10.1016/j.jmgm.2008.02.004>
  • Alcántara T., Pazos M., Gouveia S., Cameselle C., Sanromán M. A.: Remediation of phenanthrene from contaminated kaolinite by electroremediation-Fenton technology. Journal of Environmental Science and Health, Part A 2008, 43, 901. <http://dx.doi.org/10.1080/10934520801974418>
  • Long Xingxing, Niu Junfeng: Estimation of gas-phase reaction rate constants of alkylnaphthalenes with chlorine, hydroxyl and nitrate radicals. Chemosphere 2007, 67, 2028. <http://dx.doi.org/10.1016/j.chemosphere.2006.11.021>
  • Dai Ke, Chen Hao, Peng Tianyou, Ke Dingning, Yi Huabing: Photocatalytic degradation of methyl orange in aqueous suspension of mesoporous titania nanoparticles. Chemosphere 2007, 69, 1361. <http://dx.doi.org/10.1016/j.chemosphere.2007.05.021>
  • Sedykh A., Klopman G.: Data analysis and alternative modelling of MITI-I aerobic biodegradation. SAR & QSAR in Env Res 2007, 18, 693. <http://dx.doi.org/10.1080/10629360701698878>
  • Fatemi M.H.: Prediction of ozone tropospheric degradation rate constant of organic compounds by using artificial neural networks. Analytica Chimica Acta 2006, 556, 355. <http://dx.doi.org/10.1016/j.aca.2005.09.033>
  • Reinscheid Uwe M., Vervoort Jacques, Zuilhof Han: Mild hydrolysis of 2-trifluoromethylphenol: Kinetics, mechanism and environmental relevance. Chemosphere 2006, 65, 318. <http://dx.doi.org/10.1016/j.chemosphere.2006.02.015>
  • Lundstedt Staffan, Persson Ylva, Öberg Lars: Transformation of PAHs during ethanol-Fenton treatment of an aged gasworks’ soil. Chemosphere 2006, 65, 1288. <http://dx.doi.org/10.1016/j.chemosphere.2006.04.031>
  • Öberg Tomas: A QSAR for the hydroxyl radical reaction rate constant: validation, domain of application, and prediction. Atmosphere Environment 2005, 39, 2189. <http://dx.doi.org/10.1016/j.atmosenv.2005.01.007>
  • Yan Chunli, Chen Jingwen, Huang Liping, Ding Guanghui, Huang Xiaoying: Linear free energy relationships on rate constants for the gas-phase reactions of hydroxyl radicals with PAHs and PCDD/Fs. Chemosphere 2005, 61, 1523. <http://dx.doi.org/10.1016/j.chemosphere.2005.04.037>
  • ALIKHANIDI Sokratis, TAKAHASHI Yoshimasa: Pesticide Persistence in the Environment-Collected Data and Structure-Based Analysis. J Comput Chem Jpn 2004, 3, 59. <http://dx.doi.org/10.2477/jccj.3.59>
  • Vrtačnik M., Voda K.: HQSAR and CoMFA approaches in predicting reactivity of halogenated compounds with hydroxyl radicals. Chemosphere 2003, 52, 1689. <http://dx.doi.org/10.1016/S0045-6535(03)00354-0>