Linear regression model for predicting interactive mixture toxicity of pesticide and ionic liquid
Linear regression model for predicting interactive mixture toxicity of pesticide and ionic liquid
复制标题
预测农药与离子液体相互作用混合物毒性的线性回归模型
DOI：
10.1007/s11356-015-4584-6
复制
发表时间：
2015-08-01
影响因子：
5.8
通讯作者：
Liang, Yan-Peng
中科院分区：
文献类型：
--
作者：
Qin, Li-Tang;Wu, Jie;Liang, Yan-Peng
大多数环境污染物的性质来自化学混合物，而不是来自单个化学品。现有的混合物模型大多只适用于非交互作用的混合物毒性。因此，我们建立了两个简单的基于线性回归的浓度相加（LCA）和独立作用（LIA）模型，旨在预测相互作用混合物的联合毒性。在浓度相加（CA）的实验效应浓度与预期效应浓度的负对数转换之间建立LCA模型，在独立作用（IA）的实验效应浓度与预期效应浓度的负对数转换之间建立LIA模型。以24种农药与离子液体的混合物为研究对象，评价了LCA和LIA模型的预测能力。该模型与24个二元混合物的观测响应相关良好。LCA和LIA模型的决定系数（R2）和留一法（LOO）交叉验证相关系数（Q2）均大于0.99，表明模型具有较高的预测能力。结果表明，所建立的LCA和LIA模型能够较准确地预测协同、相加和拮抗作用的混合毒性。所提出的LCA和LIA模型可作为生态毒理学评价的有用工具。
The nature of most environmental contaminants comes from chemical mixtures rather than from individual chemicals. Most of the existed mixture models are only valid for non-interactive mixture toxicity. Therefore, we built two simple linear regression-based concentration addition (LCA) and independent action (LIA) models that aim to predict the combined toxicities of the interactive mixture. The LCA model was built between the negative log-transformation of experimental and expected effect concentrations of concentration addition (CA), while the LIA model was developed between the negative log-transformation of experimental and expected effect concentrations of independent action (IA). Twenty-four mixtures of pesticide and ionic liquid were used to evaluate the predictive abilities of LCA and LIA models. The models correlated well with the observed responses of the 24 binary mixtures. The values of the coefficient of determination (R2) and leave-one-out (LOO) cross-validated correlation coefficient (Q2) for LCA and LIA models are larger than 0.99, which indicates high predictive powers of the models. The results showed that the developed LCA and LIA models allow for accurately predicting the mixture toxicities of synergism, additive effect, and antagonism. The proposed LCA and LIA models may serve as a useful tool in ecotoxicological assessment.