分子电性距离矢量用于氯苯酚对水生物毒性影响的研究

Research on toxicity of chlorophenols by molecular electronegative distance vector method

目的研究氯苯酚电子结构对水生物的毒性关系,进一步探索预测卤代化合物的毒性。方法与结果通过建立多元线性回归分析对20个氯苯酚类化合物的分子电距矢量(MEDV)与其分子毒性关系进行关联,得回归方程:lgKow=-17.719-0.635×v3+7.678×v2+18.823×v1+1.802×v4-0.187×v6,R为0.976。随后采用留一法(LOO)交叉检验(CV)对其进行了验证,结果显示预测能力较强,RCV为0.9602。结论该模型具有良好的拟合能力和稳定性,在一定程度上阐明了氯苯酚类化合物lgKow与其分子电性距离矢量之间的关系。

Objective To research the electronic structure and aquatic toxicity of chlorophenols for further predicting the toxicity of halogenated compounds. Methods and Results The relationship between the molecular electro-negativity distance vector （ MEDV） of 20 molecules of chlorophenols and its molecular toxicity was analyzed by multiple linear regression equation,and then verified by the leave-one out cross validation. The equation was lgKow =-17. 719-0. 635 × v3 ＋ 7. 678 × v2 ＋ 18. 823 × v1 ＋ 1. 802 × v4-0. 187 × v6, R = 0. 976. The verification results showed that this model had a strong predictive power（ RCV = 0. 960 2） . Conclusion The results indicate that this model has the fine stability and fitting ability. To some extent,it can clarify the relations between the lgKow of chlorophenols and MEDV of its molecules.