部分取代芳烃与重金属对发光菌联合毒性及构效关系研究
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摘要
测定了部分取代芳烃(9种取代苯酚类化合物和11种硝芳烃类化合物)对发光菌的单一毒性,从单一毒性结果可以看出:所测有机物对发光菌的单一毒性大小与取代基的种类、位置和个数等因素有关。
在测定重金属单一毒性的基础上,分别测定了二元有机-无机复合体系(重金属镉和铅分别以其单一毒性的0.2倍、0.5倍和0.8倍与取代苯酚类化合物混合,重金属铜和锌分别以其单一毒性的0.2倍、0.5倍和0.8倍与硝基芳烃类化合物混合)对发光菌的联合毒性,并采用毒性单位法(TU)和相加指数法(AI)对联合毒性进行了评价,同时根据结构-活性相关研究的方法和原理建立了可预测联合毒性的QSAR模型。
不同浓度镉与取代苯酚类化合物对发光菌联合毒性研究结果表明:取代苯酚类化合物与镉组成的二元混合体系主要表现为相加作用或近于相加作用的弱拮抗或弱协同。在取代苯酚类化合物与镉对发光菌联合毒性的QSAR研究中,无论镉在什么浓度下,取代苯酚类化合物在混合物中的毒性都和它们的正辛醇/水分配系数的对数(lgP)和生成热(△Hf)有很好的相关性。
不同浓度铅与取代苯酚类化合物对发光菌联合毒性研究结果表明:当铅在0.2EC50浓度时,取代苯酚类化合物与铅的联合效应主要是拮抗作用;当铅的浓度为0.5EC50时,取代苯酚类化合物与铅的联合效应和取代基的位置有关系,邻位取代苯酚类化合物与铅的联合效应主要是拮抗作用,间位取代苯酚与铅的联合效应为协同作用,而对位取代苯酚类化合物与铅的联合效应为近于相加作用;当铅的浓度为0.8EC50时,取代苯酚类化合物与铅的联合效应主要是偏于协同的相加作用或协同作用。由于铅浓度的不同,各取代苯酚类化合物与铅的二元混合体系的联合效应有很大的差别,所以所建立的不同铅浓度下的二元混合体系中取代苯酚类化合物的毒性与其结构描述符的QSAR模型不同,当铅在0.2EC50浓度时,混合物中取代苯酚类化合物的毒性主要与取代苯酚类化合物的水溶解性参数(WS)和三阶分子连接性指数(3X)相关;当铅在0.5EC50浓度时,混合物中取代苯酚类化合物的毒性主要与取代苯酚类化合物的分子相对摩尔折射率(E)和酸解离参数(pKa)有关;当铅在0.8EC50浓度时,混合物中取代苯酚类化合物的毒性主要与取代苯酚类化合物的极性/极化率参数(S)相关。
不同浓度铜与硝基芳烃类化合物对发光菌联合毒性研究结果表明:当Cu在0.2EC50的时候,联合作用以相加为主;在此铜浓度时,硝基芳烃类化合物在混合体系中的毒性可以由Connolly溶剂排斥体积(CSEV)和极性/极化率参数(S)很好的表征,且毒性与这两个参数均呈正相关的关系。当Cu在0.5EC50的时候,拮抗作用、协同作用和相加作用都存在;当Cu在0.8EC50的时候,联合作用主要以拮抗作用为主,部分表现为相加作用;在中、高浓度铜时,硝基芳烃类化合物在混合体系中的毒性均和Connolly溶剂可及分子表面积(CAA)呈正相关。
不同浓度锌与硝基芳烃类化合物对发光菌联合毒性研究结果表明:锌在低浓度时,其与硝基芳烃类化合物的联合毒性主要表现为拮抗作用或偏于拮抗的相加作用(约占82%),混合体系中硝基芳烃的毒性与化合物的Connolly分子可及表面积(CAA)和分子的氢键供体常数(A)有很好的相关关系;锌在中浓度时,其与硝基芳烃类化合物的联合作用也主要以拮抗作用和相加作用为主(约占91%),混合体系中硝基芳烃的毒性与化合物的椭圆度(Ov)和总能量(TE)有很好的相关关系;当锌的浓度为高浓度时,其与硝基芳烃类化合物对发光菌的联合作用为拮抗作用(约占45%)和相加作用(约占55%),混合体系中硝基芳烃类化合物的毒性与二阶分子连接性指数(2X)相关。
The single toxicity of 9 substituted phenols and 11 nitro-substituted aromatic compounds to Phtobacterium phosphoreum were determined respectively. It shows that the toxicity is related to group variety, the number of group and their substitutive positions.
On the determination of single toxicity of heavy metals, the joint toxicity of binary mixtures of organic pollutants and heavy metals (cadmium/lead and 9 substituted phenols in different cadmium/lead concentrations of 0.2 EC50, 0.5 EC50 and 0.8 EC50; copper/zinc and 11 nitro-substituted aromatic compounds in different copper/zinc concentrations of 0.2 EC50, 0.5 EC50 and 0.8 EC50) were measured. The joint toxicity was evaluated by Toxic Unit (TU) and Additive Index (AI) methods. On the theory of quantitative structure-activity relationship (QSAR), QSAR models were developed to study the joint toxicity of organic pollutants and heavy metals.
The result of joint toxicity of cadmium (Cd) and 9 substituted phenols to Phtobacterium phosphoreum indicated that the joint toxicity was mainly simple addition or close to simple addition. QSAR equations were built from the joint toxicity and molecular structural descriptors of substituted phenols in the different Cd concentrations. It was shown that the joint toxicity in different Cd concentrations was related to the same descriptors, the logarithm of n-octanol/water partition coefficient (lgP) and the heat of formation (△Hf).
The result of joint toxicity of lead (Pb) and 9 substituted phenols to Phtobacterium phosphoreum was showed as following. In the Pb concentration of 0.2 EC50, the binary joint effects of Pb and substituted phenols were antagonism. In the Pb concentration of 0.5 EC50, the binary joint effects of Pb and substituted phenols were related to the position of substituted groups of substituted phenols. The joint effects of Pb and ortho-substituted phenols were mainly antagonism. The joint effect of Pb and meta-substituted phenol (m-introphenol) is synergism. Whereas the joint effects of Pb and para-substituted phenols were mainly close to additive action. In the Pb concentration of 0.8 EC50, the binary joint effects of Pb and substituted phenols were synergism. The QSAR equations were built from the joint toxicity of substituted phenols in the different Pb concentrations of 0.2 EC50, 0.5 EC50 and 0.8 EC50. It shows that when Pb was set in different concentrations, the joint toxicity of substituted phenols is related to different physical-chemical parameters. In the low Pb concentrations, the joint toxicity is related to water solubility parameter (WS) and the third order molecular connectivity index (3X). In the medium Pb concentration, the joint toxicity is related to solute excess molar refractivity (E) and ionization constant (pKa). In the high Pb concentration, the joint toxicity is related to dipolarity/polarizability parameter (S).
The result of joint toxicity of copper (Cu) and 11 nitro-substituted aromatic compounds to Phtobacterium phosphoreum was showed as following. In the Cu concentration of 0.2 EC50, the binary joint effects of Cu and nitro-substituted aromatic compounds were mainly simple addition. In this low Cu concentration, the joint toxicity is positively related to Connolly Solvent-Excluded Volume (CSEV) and (Polarity/Polarizability (S) of a molecular. In the Cu concentration of 0.5 EC50, simple addition, antagonism and synergism all existed in mixtures of Cu and 11 nitro-substituted aromatic compounds. In the Cu concentration of 0.8 EC50, the binary joint effects were mainly antagonism, meanwhile some were simple addition. In the medium and high Cu concentrations, the joint toxicity is positively related to Connolly Accessible Area (CAA) of a molecular.
The result of joint toxicity of zinc (Zn) and 11 nitro-substituted aromatic compounds to Phtobacterium phosphoreum was showed as following. In the Zn concentration of 0.2 EC50, the binary joint effects of Zn and nitro-substituted aromatic compounds were mainly (about 82%) antagonism and simple addition (close to antagonism). In this low Zn concentration, the joint toxicity is positively related to Connolly Accessible Area (CAA) and Overall or Effective Hydrogen Bond Acidity (A) of a molecular. In the Zn concentration of 0.5 EC50, the binary joint effects of Zn and nitro-substituted aromatic compounds were mainly (about 91%) antagonism and simple addition. The joint toxicity of Zn and p-nitrobenzoic acid was an exception, which showed synergism. In the medium Zn concentration, the joint toxicity is related to ovality (Ov) and total energy (TE) of a molecular. In the Zn concentration of 0.8 EC50, the binary joint effects were antagonism (45%) and simple addition (55%). In the high Zn concentration, the joint toxicity is positively related to the second order molecular connectivity index (2X)
在测定重金属单一毒性的基础上,分别测定了二元有机-无机复合体系(重金属镉和铅分别以其单一毒性的0.2倍、0.5倍和0.8倍与取代苯酚类化合物混合,重金属铜和锌分别以其单一毒性的0.2倍、0.5倍和0.8倍与硝基芳烃类化合物混合)对发光菌的联合毒性,并采用毒性单位法(TU)和相加指数法(AI)对联合毒性进行了评价,同时根据结构-活性相关研究的方法和原理建立了可预测联合毒性的QSAR模型。
不同浓度镉与取代苯酚类化合物对发光菌联合毒性研究结果表明:取代苯酚类化合物与镉组成的二元混合体系主要表现为相加作用或近于相加作用的弱拮抗或弱协同。在取代苯酚类化合物与镉对发光菌联合毒性的QSAR研究中,无论镉在什么浓度下,取代苯酚类化合物在混合物中的毒性都和它们的正辛醇/水分配系数的对数(lgP)和生成热(△Hf)有很好的相关性。
不同浓度铅与取代苯酚类化合物对发光菌联合毒性研究结果表明:当铅在0.2EC50浓度时,取代苯酚类化合物与铅的联合效应主要是拮抗作用;当铅的浓度为0.5EC50时,取代苯酚类化合物与铅的联合效应和取代基的位置有关系,邻位取代苯酚类化合物与铅的联合效应主要是拮抗作用,间位取代苯酚与铅的联合效应为协同作用,而对位取代苯酚类化合物与铅的联合效应为近于相加作用;当铅的浓度为0.8EC50时,取代苯酚类化合物与铅的联合效应主要是偏于协同的相加作用或协同作用。由于铅浓度的不同,各取代苯酚类化合物与铅的二元混合体系的联合效应有很大的差别,所以所建立的不同铅浓度下的二元混合体系中取代苯酚类化合物的毒性与其结构描述符的QSAR模型不同,当铅在0.2EC50浓度时,混合物中取代苯酚类化合物的毒性主要与取代苯酚类化合物的水溶解性参数(WS)和三阶分子连接性指数(3X)相关;当铅在0.5EC50浓度时,混合物中取代苯酚类化合物的毒性主要与取代苯酚类化合物的分子相对摩尔折射率(E)和酸解离参数(pKa)有关;当铅在0.8EC50浓度时,混合物中取代苯酚类化合物的毒性主要与取代苯酚类化合物的极性/极化率参数(S)相关。
不同浓度铜与硝基芳烃类化合物对发光菌联合毒性研究结果表明:当Cu在0.2EC50的时候,联合作用以相加为主;在此铜浓度时,硝基芳烃类化合物在混合体系中的毒性可以由Connolly溶剂排斥体积(CSEV)和极性/极化率参数(S)很好的表征,且毒性与这两个参数均呈正相关的关系。当Cu在0.5EC50的时候,拮抗作用、协同作用和相加作用都存在;当Cu在0.8EC50的时候,联合作用主要以拮抗作用为主,部分表现为相加作用;在中、高浓度铜时,硝基芳烃类化合物在混合体系中的毒性均和Connolly溶剂可及分子表面积(CAA)呈正相关。
不同浓度锌与硝基芳烃类化合物对发光菌联合毒性研究结果表明:锌在低浓度时,其与硝基芳烃类化合物的联合毒性主要表现为拮抗作用或偏于拮抗的相加作用(约占82%),混合体系中硝基芳烃的毒性与化合物的Connolly分子可及表面积(CAA)和分子的氢键供体常数(A)有很好的相关关系;锌在中浓度时,其与硝基芳烃类化合物的联合作用也主要以拮抗作用和相加作用为主(约占91%),混合体系中硝基芳烃的毒性与化合物的椭圆度(Ov)和总能量(TE)有很好的相关关系;当锌的浓度为高浓度时,其与硝基芳烃类化合物对发光菌的联合作用为拮抗作用(约占45%)和相加作用(约占55%),混合体系中硝基芳烃类化合物的毒性与二阶分子连接性指数(2X)相关。
The single toxicity of 9 substituted phenols and 11 nitro-substituted aromatic compounds to Phtobacterium phosphoreum were determined respectively. It shows that the toxicity is related to group variety, the number of group and their substitutive positions.
On the determination of single toxicity of heavy metals, the joint toxicity of binary mixtures of organic pollutants and heavy metals (cadmium/lead and 9 substituted phenols in different cadmium/lead concentrations of 0.2 EC50, 0.5 EC50 and 0.8 EC50; copper/zinc and 11 nitro-substituted aromatic compounds in different copper/zinc concentrations of 0.2 EC50, 0.5 EC50 and 0.8 EC50) were measured. The joint toxicity was evaluated by Toxic Unit (TU) and Additive Index (AI) methods. On the theory of quantitative structure-activity relationship (QSAR), QSAR models were developed to study the joint toxicity of organic pollutants and heavy metals.
The result of joint toxicity of cadmium (Cd) and 9 substituted phenols to Phtobacterium phosphoreum indicated that the joint toxicity was mainly simple addition or close to simple addition. QSAR equations were built from the joint toxicity and molecular structural descriptors of substituted phenols in the different Cd concentrations. It was shown that the joint toxicity in different Cd concentrations was related to the same descriptors, the logarithm of n-octanol/water partition coefficient (lgP) and the heat of formation (△Hf).
The result of joint toxicity of lead (Pb) and 9 substituted phenols to Phtobacterium phosphoreum was showed as following. In the Pb concentration of 0.2 EC50, the binary joint effects of Pb and substituted phenols were antagonism. In the Pb concentration of 0.5 EC50, the binary joint effects of Pb and substituted phenols were related to the position of substituted groups of substituted phenols. The joint effects of Pb and ortho-substituted phenols were mainly antagonism. The joint effect of Pb and meta-substituted phenol (m-introphenol) is synergism. Whereas the joint effects of Pb and para-substituted phenols were mainly close to additive action. In the Pb concentration of 0.8 EC50, the binary joint effects of Pb and substituted phenols were synergism. The QSAR equations were built from the joint toxicity of substituted phenols in the different Pb concentrations of 0.2 EC50, 0.5 EC50 and 0.8 EC50. It shows that when Pb was set in different concentrations, the joint toxicity of substituted phenols is related to different physical-chemical parameters. In the low Pb concentrations, the joint toxicity is related to water solubility parameter (WS) and the third order molecular connectivity index (3X). In the medium Pb concentration, the joint toxicity is related to solute excess molar refractivity (E) and ionization constant (pKa). In the high Pb concentration, the joint toxicity is related to dipolarity/polarizability parameter (S).
The result of joint toxicity of copper (Cu) and 11 nitro-substituted aromatic compounds to Phtobacterium phosphoreum was showed as following. In the Cu concentration of 0.2 EC50, the binary joint effects of Cu and nitro-substituted aromatic compounds were mainly simple addition. In this low Cu concentration, the joint toxicity is positively related to Connolly Solvent-Excluded Volume (CSEV) and (Polarity/Polarizability (S) of a molecular. In the Cu concentration of 0.5 EC50, simple addition, antagonism and synergism all existed in mixtures of Cu and 11 nitro-substituted aromatic compounds. In the Cu concentration of 0.8 EC50, the binary joint effects were mainly antagonism, meanwhile some were simple addition. In the medium and high Cu concentrations, the joint toxicity is positively related to Connolly Accessible Area (CAA) of a molecular.
The result of joint toxicity of zinc (Zn) and 11 nitro-substituted aromatic compounds to Phtobacterium phosphoreum was showed as following. In the Zn concentration of 0.2 EC50, the binary joint effects of Zn and nitro-substituted aromatic compounds were mainly (about 82%) antagonism and simple addition (close to antagonism). In this low Zn concentration, the joint toxicity is positively related to Connolly Accessible Area (CAA) and Overall or Effective Hydrogen Bond Acidity (A) of a molecular. In the Zn concentration of 0.5 EC50, the binary joint effects of Zn and nitro-substituted aromatic compounds were mainly (about 91%) antagonism and simple addition. The joint toxicity of Zn and p-nitrobenzoic acid was an exception, which showed synergism. In the medium Zn concentration, the joint toxicity is related to ovality (Ov) and total energy (TE) of a molecular. In the Zn concentration of 0.8 EC50, the binary joint effects were antagonism (45%) and simple addition (55%). In the high Zn concentration, the joint toxicity is positively related to the second order molecular connectivity index (2X)
引文
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