Biomaterial Database

Quantitative structure-activity relationship for prediction of the toxicity of phenols on Photobacterium phosphoreum. 2012

Xiaolin Li, and Zunyao Wang, and Hongling Liu, and Hongxia Yu

State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing, 210046, People's Rebuplic of China.

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.

UI	MeSH Term	Description	Entries
D008956	Models, Chemical	Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.	Chemical Models,Chemical Model,Model, Chemical
D010636	Phenols	Benzene derivatives that include one or more hydroxyl groups attached to the ring structure.
D010776	Photobacterium	A genus of gram-negative, facultatively anaerobic, rod-shaped bacteria that are common in the marine environment and on the surfaces and in the intestinal contents of marine animals. Some species are bioluminescent and are found as symbionts in specialized luminous organs of fish.
D014874	Water Pollutants, Chemical	Chemical compounds which pollute the water of rivers, streams, lakes, the sea, reservoirs, or other bodies of water.	Chemical Water Pollutants,Landfill Leachate,Leachate, Landfill,Pollutants, Chemical Water
D018675	Toxicity Tests	An array of tests used to determine the toxicity of a substance to living systems. These include tests on clinical drugs, foods, and environmental pollutants.	Tests, Toxicity,Test, Toxicity,Toxicity Test
D021281	Quantitative Structure-Activity Relationship	A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds.	Structure Activity Relationship, Quantitative,3D-QSAR,QSAR,QSPR Modeling,Quantitative Structure Property Relationship,3D QSAR,3D-QSARs,Modeling, QSPR,Quantitative Structure Activity Relationship,Quantitative Structure-Activity Relationships,Relationship, Quantitative Structure-Activity,Relationships, Quantitative Structure-Activity,Structure-Activity Relationship, Quantitative,Structure-Activity Relationships, Quantitative