title: Quantitative structure-toxicity relationship of the aquatic toxicity for various narcotic pollutants using the norm indexes.
abstract: The aquatic toxicity value of hazardous contaminants plays an important role in the risk assessments of aquatic ecosystems. The following study presents a stable and accurate structure-toxicity relationship model based on the norm indexes for the prediction of toxicity value (log(LC50)) for 190 diverse narcotic pollutants (96 h LC50 data for Poecilia reticulata). Research indicates that this new model is very efficient and provides satisfactory results. The suggested prediction model is evidenced by R(2) (square correlation coefficient) and ARD (average relative difference) values of 0.9376 and 10.45%, respectively, for the training set, and 0.9264 and 13.90% for the testing set. Comparison results with reference models demonstrate that this new method, based on the norm indexes proposed in this work, results in significant improvements, both in accuracy and stability for predicting aquatic toxicity values of narcotic pollutants.
authors.affiliation: School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, 13St. TEDA, Tianjin 300457, PR China. Electronic address: wang_q@tust.edu.cn.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Wang
authors.affiliation: School of Marine Science and Engineering, Tianjin Key Laboratory of Marine Resources and Chemistry, Tianjin University of Science and Technology, 13St. TEDA, Tianjin 300457, PR China.
authors.forename: Qingzhu
authors.initials: Q
authors.lastname: Jia
authors.affiliation: School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, 13St. TEDA, Tianjin 300457, PR China.
authors.forename: Lihong
authors.initials: L
authors.lastname: Yan
authors.affiliation: School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China.
authors.forename: Shuqian
authors.initials: S
authors.lastname: Xia
authors.affiliation: School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China.
authors.forename: Peisheng
authors.initials: P
authors.lastname: Ma
mesh_terms: D000818:Animals; D015386:Hazardous Substances / Q000633:toxicity*; D007928:Lethal Dose 50; D008954:Models, Biological; D009294:Narcotics / Q000633:toxicity*; D011036:Poecilia / Q000502:physiology*; D018570:Risk Assessment; D014874:Water Pollutants, Chemical / Q000633:toxicity*
chemical_list: D015386:Hazardous Substances; D009294:Narcotics; D014874:Water Pollutants, Chemical
keywords: Aquatic toxicity; Norm index; Prediction; Structure–toxicity relationship