Prediction of the Bioconcentration Factor of Organic Compounds in Fish

✍ Scribed by Vishnu Kumar Sahu; Rajesh Kumar Singh

• Book ID: 102097643
• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 433 KB
• Volume: 37
• Category: Article
• ISSN: 1863-0650
• DOI: 10.1002/clen.200900170

✦ Synopsis

Quantitative structure-activity relationship (QSAR) models for bioconcentration factor (BCF) prediction applicable to 131 organic compounds of different chemical structures were prepared. The study showed that the best QSAR model, p BCF = 0.00250227 M W -0.0723952 E T -0.21352 eHOMO -0.892481 eLUMO -2.58291, was made from four quantum chemical descriptors. The best model was selected on the basis of the value of the correlation coefficient (r 2 = 0.871), cross validation coefficient (r 2 CV = 0.856), standard error (Std. Err. = 0.978), standard error of estimation (Std. Err. Est. = 0.556), F statistic (F = 213.22) and p value (p = 0.009), that were calculated by Statistica software. The molecular weight followed a direct relationship with the observed bioconcentration factor ( o BCF) up to a M W of 361 Da, and thereafter it followed an inverse relationship. The total energy and HOMO-LUMO gap, showed inverse relationships with o BCF. With the help of the QSAR model, bioconcentration factors of several hypothetical molecules can be predicted prior to their synthesis.