Abstract
Quantitative relationship between bioconcentration factor (BCF) and molecular structure of a series of organic compound
Author(s): Sapna Tripathi, Rajesh Kumar SinghBCF is an important parameter in environment assessment. The objective of the paper was to propose newQSARmodels for BCF prediction, applicable to a wide range of organic compounds of different chemical structure. For this we have used quantum chemical parameters for quantitative structureactivity relationship (QSAR). For QSAR prediction, the 3D modeling and geometry optimization of all the compounds have been done with the help of PCMODELsoftware using PM3 hamiltonian. TheMOPAC calculations have been performed with WINMOPAC 7.21 software, by applying keywords PM3 Charge = 0 Gnorm= 0.1, Bonds, Geo-OK,Vectors density. Best QSAR model has correlation coefficient (0.871134) and cross validation coefficient (0.856376). One can used it to predict the bioconcentration factor of any compounds before its synthesis.
