caa a22 4500 445327405 CHVBK 20180317142725.0 cr unu---uuuuu 170323e20110101xx s 000 0 eng 10.1007/s10953-010-9629-3 doi (NATIONALLICENCE)springer-10.1007/s10953-010-9629-3 Predicting Infinite Dilution Activity Coefficients ofChlorinated Organic Compounds in Aqueous Solution Based on Three-Dimensional WHIM and GETAWAY Descriptors [Elektronische Daten] [Jie Xu, Lei Wang, Luoxin Wang, Hui Zhang, Weilin Xu] The ability of the Weighted Holistic Invariant Molecular (WHIM) and GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) descriptors to represent the effect of molecular structure on the infinite dilution activity coefficients (γ ∞) of chlorinated organic compounds in aqueous solution was investigated. To this end, the dataset of 45 chlorinated organic compounds was randomly divided into a training set (35) and a test set (10). The genetic algorithm was employed for descriptor selection and model development. Afive-parameter correlation equation for ln(γ ∞) was obtained, with a squared correlation coefficient (R 2) of 0.9609 and a standard error of estimation (s) of 0.599 for the training set. The reliability of the proposed model was further illustrated by means of the leave-one-out cross-validation procedure and validation through an external test set. All descriptors involved in the model can be derived directly from the structures of the compounds, which makes it very useful in predicting γ ∞ of other chlorinated organic compounds not involved in the present dataset. Springer Science+Business Media, LLC, 2010 QSPR nationallicence Infinite dilution activity coefficients nationallicence Chlorinated organic compounds nationallicence Genetic algorithm nationallicence WHIM descriptors nationallicence GETAWAY descriptors nationallicence Xu Jie Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut Wang Lei Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut Wang Luoxin Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut Zhang Hui Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut Xu Weilin Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/1(2011-01-01), 118-130 0095-9782 40:1<118 2011 40 10953 https://doi.org/10.1007/s10953-010-9629-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10953-010-9629-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xu Jie Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut NATIONALLICENCE 700 1- Wang Lei Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut NATIONALLICENCE 700 1- Wang Luoxin Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut NATIONALLICENCE 700 1- Zhang Hui Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut NATIONALLICENCE 700 1- Xu Weilin Key Lab of Green Processing & Functional Textiles of New Textile Materials, Ministry of Education, Wuhan Textile University, 430073, Wuhan, Hubei, P.R. China aut NATIONALLICENCE 773 0- Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/1(2011-01-01), 118-130 0095-9782 40:1<118 2011 40 10953 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer