Document Detail

Quantitative Structure-Activity Relationship for Prediction of the Toxicity of Phenols on Photobacterium phosphoreum.
MedLine Citation:
PMID:  22562268     Owner:  NLM     Status:  Publisher    
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.
Xiaolin Li; Zunyao Wang; Hongling Liu; Hongxia Yu
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-5-5
Journal Detail:
Title:  Bulletin of environmental contamination and toxicology     Volume:  -     ISSN:  1432-0800     ISO Abbreviation:  -     Publication Date:  2012 May 
Date Detail:
Created Date:  2012-5-7     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0046021     Medline TA:  Bull Environ Contam Toxicol     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing, 210046, People's Rebuplic of China.
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