多氯联苯生物降解速率常数的电性拓扑模型
Electrotopological Model of Biodegradation Rate Constant for Polychlorinated Biphenyls
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摘要: 基于拓扑化学理论，用原子类型的电性拓扑状态指数（EA）描述了66个多氯联苯分子的化学微环境。基于EA和最佳变量子集回归，建立上述化合物生物降解速率常数（lnK）的定量结构-生物降解性关系（QSBR）模型。其最优三元（EC2、EC3、ECl） QSBR模型的判定系数（R2）和逐一剔除法交叉验证系数（Rcv2）分别为0.848和0.824。经R2、Rcv2、Kubinyi函数（FIT）、Akaike信息判据（AIC）检验，QSBR模型具有良好的估计稳定性和预测能力。结果显示影响多氯联苯生物降解速率常数的主要因素是分子内所含氯原子的数目及其所处位置。
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关键词:
- 多氯联苯 /
- 生物降解速率常数 /
- 电性拓扑指数 /
- 定量结构-生物降解性关系
Abstract: Based on topological chemical theory, electrotopological state index of atom type (EA) were used to describe the chemical microenvionment of 66 polychlorinated biphenyls molecules (PCBs). The quantitative structure-biodegradability relationship (QSBR) models for estimating the rate constants (lnK) for biodegradation of above compounds was developed based on the EA and leaps-and-bounds regression. The coefficient of multiple determination (R2) and cross-validated coefficient of multiple determination (Rcv2) of leave-one-out (LOO) of the optimal three variable (EC2, EC3, ECl) QSBR model were 0.848, 0.824, respectively. The QSBR model has both favorable estimation stability and good prediction capability by R2, Rcv2, Kubinyi function (FIT), Akaike's information criterion (AIC) tests. The results showed that the main factor affecting the biodegradation rate constant (lnK) of PCBs was the number and location of chlorine atoms in the molecule. -
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