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Prediction of the Bioconcentration Factor of Organic Compounds in Fish
10.1002/clen.200900170.abs
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,pBCF = 0.00250227 MW– 0.0723952 ET – 0.21352 εHOMO – 0.892481eLUMO – 2.58291, was made from four quantum chemical descriptors. The best model was selected on the basis of the value of the correlation coefficient (r2 = 0.871), cross validation coefficient (r2CV = 0.856), standard error (Std. Err. = 0.978), standard error of estimation (Std. Err. Est. = 0.556), F statistic (F = 213.22) andp value (p= 0.009), that were calculated by Statistica software. The molecular weight followed a direct relationship with the observed bioconcentration factor (oBCF) up to aMWof 361 Da, and thereafter it followed an inverse relationship. The total energy and HOMO‐LUMO gap, showed inverse relationships with oBCF. With the help of the QSAR model, bioconcentration factors of several hypothetical molecules can be predicted prior to their synthesis.
Prediction of the Bioconcentration Factor of Organic Compounds in Fish
10.1002/clen.200900170.abs
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,pBCF = 0.00250227 MW– 0.0723952 ET – 0.21352 εHOMO – 0.892481eLUMO – 2.58291, was made from four quantum chemical descriptors. The best model was selected on the basis of the value of the correlation coefficient (r2 = 0.871), cross validation coefficient (r2CV = 0.856), standard error (Std. Err. = 0.978), standard error of estimation (Std. Err. Est. = 0.556), F statistic (F = 213.22) andp value (p= 0.009), that were calculated by Statistica software. The molecular weight followed a direct relationship with the observed bioconcentration factor (oBCF) up to aMWof 361 Da, and thereafter it followed an inverse relationship. The total energy and HOMO‐LUMO gap, showed inverse relationships with oBCF. With the help of the QSAR model, bioconcentration factors of several hypothetical molecules can be predicted prior to their synthesis.
Prediction of the Bioconcentration Factor of Organic Compounds in Fish
Sahu, Vishnu Kumar (author) / Singh, Rajesh Kumar (author)
CLEAN – Soil, Air, Water ; 37 ; 850-857
2009-11-01
8 pages
Article (Journal)
Electronic Resource
English
Prediction of the Bioconcentration Factor of Organic Compounds in Fish
| Online Contents | 2009
| British Library Conference Proceedings | 1994