title: Quantitative structure-activity relationship for prediction of the toxicity of phenols on Photobacterium phosphoreum.
abstract: Quantitative structure-activity relationships (QSAR) is an alternative to experimental toxicity testing and recommended by environmental protection agencies. In this background, an accurate and reliable QSAR model of 18 phenols for their toxicity to Photobacterium phosphoreum was developed using mechanistically interpretable molecular structural descriptors. The QSAR model was developed by stepwise multiple linear regression and the reliability of the model was evaluated by internal and external validation. The cross-validated correlation coefficient (q                         (2)) was 0.7021, indicating good predictive ability for the toxicity of these phenols. The QSAR model suggests that the toxicity of the studied compounds mainly depends on the logarithm of octanol/water partition coefficient, dipole moment and the most negative atomic charge.
authors.affiliation: State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing, 210046, People's Rebuplic of China.
authors.forename: Xiaolin
authors.initials: X
authors.lastname: Li
authors.forename: Zunyao
authors.initials: Z
authors.lastname: Wang
authors.forename: Hongling
authors.initials: H
authors.lastname: Liu
authors.forename: Hongxia
authors.initials: H
authors.lastname: Yu
mesh_terms: D008956:Models, Chemical; D010636:Phenols / Q000737:chemistry / Q000633:toxicity*; D010776:Photobacterium / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests / Q000379:methods*; D014874:Water Pollutants, Chemical / Q000737:chemistry / Q000633:toxicity
chemical_list: D010636:Phenols; D014874:Water Pollutants, Chemical