QSAR for Predicting Joint Toxicity of Halogenated Benzenes to Dicrateria zhanjiangensis

Abstract

In this study, the toxicity of 49 mixed halogenated benzenes to Dicrateria zhanjiangensis was determined and the partition coefficient of these mixtures was described by using the C(18)-Empore disks/water partition coefficient (K(mix)). According to these data, a simple K(mix)-based QSAR model was successfully used to correlate the toxicity of the mixed halogenated benzenes to D. zhanjiangensis.

An electrochemical deoxyribonucleic acid biosensor for rapid genotoxicity screening of chemicals

“…40 It revealed that the octanol-water partition coefficients (log K ow ) correlated well with the toxicity of chemicals. 41 The order of log K ow was 2,4-dinitrotoluene (1.98) < chlorobenzene (2.89) < p-dichlorobenzene (3.44) < 1,2,3-trichlorobenzene (4.05) < hexachlorobenzene (5.2), and the genotoxicity potential of the above chemicals showed a good consistency with the values of log K ow . 42 The D pc of these benzene derivatives at the developed biosensor greatly matches with the toxicity potential of these analytes showing that the dsDNA/Au biosensor has a great potential for rapid and efficient evaluation of the genotoxicity of chemicals, and it is in agreement with our previous study.…”

A review of quantitative structure-activity relationship modelling approaches to predict the toxicity of mixtures

“…A single study [86] employing an integral, non-additive approach was retrieved. Within, toxicity of a series of binary 1:1 combinations consisting of simple substituted benzenes was modelled through use of quantum chemical descriptors.…”

QSAR models and their corresponding toxicity mechanism for mixture toxicity of organic pollutants

“…Zeng等人 [14] 采用logK MD 建立了混合卤代苯对湛 江叉鞭金藻的毒性预测QSAR模型: [9] 则利用该参数建立了混合卤代苯对明 亮发光杆菌的毒性预测QSAR模型: [4] 还采用该参数建立了海洋有机污染物 对明亮发光杆菌的混合毒性预测QSAR模型: [20] 采用该参数建立了全氟羧酸对明亮 发光杆菌混合毒性预测的QSAR模型:…”