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Prediction of the Bioconcentration Factor of Organic Compounds in Fish

机译：鱼类中有机物生物富集因子的预测

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摘要

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 M_w - 0.0723952 E_T - 0.21352 sHOMO - 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 (_oBCF) up to a M_wof 361 Da, and thereafter it followed an inverse relationship. The total energy and H0M0-LUM0 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.
机译：制备了适用于131种化学结构不同的有机物的生物浓度因子（BCF）预测的定量构效关系（QSAR）模型。研究表明，最佳的QSAR模型_PBCF = 0.00250227 M_w-0.0723952 E_T-0.21352 sHOMO-0.892481 eLUMO-2.58291是由四个量子化学描述子制成的。根据相关系数（r〜2 = 0.871），交叉验证系数（r〜2_（Cv）= 0.856），标准误差（Std。Err。= 0.978），标准误差的值选择最佳模型由Statistica软件计算的估算值（标准差估算= 0.556），F统计量（F = 213.22）和p值（p = 0.009）。分子量与所观察到的生物浓缩因子（_oBCF）呈直接关系，直至M_wof 361 Da，然后呈反比关系。总能量和H0M0-LUM0间隙与_OBCF呈反比关系。借助QSAR模型，可以在合成之前预测几种假设分子的生物浓缩因子。

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