Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using...Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory （DFT） at the 6-311G^＊＊ level. Moreover, a 3-parameter （molecular average polarizability （α）, heat energy corrected value （Eth） and the most positive hydrogen atomic charge （qH^＋）） correlation model with R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. Variance Inflation Factors （VIF）, t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict -1gEC50 of similar compounds.展开更多
分别采用生物辐照仪和模拟铀矿室作为γ辐照源,研究了低剂量和超低剂量γ照射对青海弧菌Q67发光强度和光密度(OD_(600))的影响。实验结果表明,青海弧菌Q67在5.5 c Gy/min照射剂量率、不同累积照射剂量γ射线照射下,在一定累积照射剂量...分别采用生物辐照仪和模拟铀矿室作为γ辐照源,研究了低剂量和超低剂量γ照射对青海弧菌Q67发光强度和光密度(OD_(600))的影响。实验结果表明,青海弧菌Q67在5.5 c Gy/min照射剂量率、不同累积照射剂量γ射线照射下,在一定累积照射剂量范围内,发光强度的抑制率无显著差异,当累积照射剂量超过该范围的累积照射剂量的阈值后,发光强度抑制率与累积照射剂量呈正相关。青海弧菌Q67在320 m Gy累积照射剂量,5.5、14和51 c Gy/min 3个不同照射剂量率γ射线照射下,发光强度在低照射剂量率、长时间的γ射线照射条件下抑制率更大。青海弧菌Q67在长时间超低γ射线照射剂量率的条件下,菌液的OD_(600)值的抑制率在24 h达到最大值,此后逐渐降低,其中30和120μGy/h两组剂量率照射下,青海弧菌Q67菌体数呈现低剂量兴奋效应。通过测定低剂量和超低剂量γ射线照射对青海弧菌Q67的发光强度和菌液OD_(600)值的抑制率,可反映一定剂量范围内的γ射线照射对青海孤菌Q67的综合毒性作用。青海孤菌Q67对γ射线具有较好的敏感性,可用作低剂量γ射线毒性评价的生物材料。展开更多
Toxicities （–lgEC50） of 16 halogeno-benzenes against vibrio qinghaiensis （Q67） were measured systematically, and their 2D-QSAR model （R2=0.875, q2=0.821） was established, which included two parameters： average...Toxicities （–lgEC50） of 16 halogeno-benzenes against vibrio qinghaiensis （Q67） were measured systematically, and their 2D-QSAR model （R2=0.875, q2=0.821） was established, which included two parameters： averaged polarizability （α） and total energy （TE）. The proposed model indicated that the toxicities of this kind of compounds were proportionate to α, i.e., their toxicities were relative to the molecular volume. Furthermore, 3D-QSAR model （R2=0.929, q2=0.712） of –lgEC50 was proposed by using comparative molecular force field （CoMFA） based on the molecular simulation. To our interest, 3D-QSAR model suggested that the hydrophobicity of substituents was the dominating factor for the toxicities, the electrostatic effect was the secondly important, and the steric field gave the least contribution. Comparably, the prediction ability of the 3D-QSAR model is slightly more advantageous than that of 2D-QSAR, and they can be used complementally in the toxicity description of this kind of compounds.展开更多
Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the ...Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed,which was validated by variance inflation factors （VIF）,t-value and cross-validation method. At the mean time,comparative molecular force field （CoMFA） based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore,the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QSAR and CoMFA models exhibit good prediction ability,with which the toxicity of similar compounds can be predicted. Finally,toxicities （-lgEC50） of 12 fluorobenzene derivants against vibrio qinghaiensis （Q67） were predicted with these models.展开更多
文摘增塑剂(plasticizers,PLAs)是工业生产中广泛使用的高分子材料助剂,伴随着主产品的使用而进入环境中,很可能会对环境中的生物甚至人类的健康产生危害。因此,以3种常见的PLAs:双酚A(bisphenol A,BPA)、双酚S(bisphenol S,BPS)和三丁氧基乙基磷酸酯(tris(2-butoxyethyl)phosphate,TBEP)为研究对象,运用直接均分和均匀设计射线法分别设计二元和三元混合物体系,应用时间微板毒性分析方法系统测定3种污染物及其混合物体系对淡水发光菌青海弧菌(Vibrio qinghaiensis sp.-Q67,Q67)的毒性,应用浓度加和(concentration addition,CA)分析混合物的毒性相互作用,采用绝对残差(deviation from CA model,dCA)定量评估毒性相互作用强度,并结合热图法分析相互作用强度变化规律。采用电镜扫描分析Q67细胞形态,二苯胺显色法和考马斯亮蓝法测定Q67细胞的DNA和可溶性蛋白质大分子的泄露情况来探究3种PLAs及其混合物可能的毒性作用机理。结果表明,BPA、BPS、TBEP对Q67均具有明显的急性毒性,且急性毒性均大于长期毒性;以半数效应浓度负对数值为毒性指标,3种PLAs在同一暴露时间的毒性顺序:BPA>BPS>TBEP;混合物体系BPA-BPS呈现协同作用,而BPS-TBEP、BPA-TBEP、BPA-BPS-TBEP呈现拮抗作用,且相互作用强度均受暴露时间和混合物浓度的影响;BPA-BPS-R4射线的协同作用强度最强,dCA绝对值为0.411,BPA-BPS-TBEP-R1射线的拮抗作用最明显,dCA绝对值为0.670;3种PLAs及其混合物对Q67的作用主要通过破坏细胞的结构和形态,使其DNA和可溶性蛋白质大量流失,造成细胞大量死亡。
基金supported by the Natural Science Foundation of Zhejiang Province (No. 2008Y507280)
文摘Toxicities （-1gEC50） of 16 phenolic compounds against Q67 were determined, and structural parameters as well as thermodynamic parameters of these compounds were obtained through fully optimized calculations by using B3LYP method of density functional theory （DFT） at the 6-311G^＊＊ level. Moreover, a 3-parameter （molecular average polarizability （α）, heat energy corrected value （Eth） and the most positive hydrogen atomic charge （qH^＋）） correlation model with R^2 = 0.981 and q^2 = 0.967 to predict -1gEC50 was obtained from experimental data based on the above-mentioned parameters as theoretical descriptors. Therein a was the most significant on -1gEC50. Variance Inflation Factors （VIF）, t-value and cross-validation were applied to verify the model, confirming that the resultant model has fairly better stability and predictive ability to predict -1gEC50 of similar compounds.
文摘分别采用生物辐照仪和模拟铀矿室作为γ辐照源,研究了低剂量和超低剂量γ照射对青海弧菌Q67发光强度和光密度(OD_(600))的影响。实验结果表明,青海弧菌Q67在5.5 c Gy/min照射剂量率、不同累积照射剂量γ射线照射下,在一定累积照射剂量范围内,发光强度的抑制率无显著差异,当累积照射剂量超过该范围的累积照射剂量的阈值后,发光强度抑制率与累积照射剂量呈正相关。青海弧菌Q67在320 m Gy累积照射剂量,5.5、14和51 c Gy/min 3个不同照射剂量率γ射线照射下,发光强度在低照射剂量率、长时间的γ射线照射条件下抑制率更大。青海弧菌Q67在长时间超低γ射线照射剂量率的条件下,菌液的OD_(600)值的抑制率在24 h达到最大值,此后逐渐降低,其中30和120μGy/h两组剂量率照射下,青海弧菌Q67菌体数呈现低剂量兴奋效应。通过测定低剂量和超低剂量γ射线照射对青海弧菌Q67的发光强度和菌液OD_(600)值的抑制率,可反映一定剂量范围内的γ射线照射对青海孤菌Q67的综合毒性作用。青海孤菌Q67对γ射线具有较好的敏感性,可用作低剂量γ射线毒性评价的生物材料。
基金supported by the Analysis Science and Technology Project of Zhejiang Province (2009F70007)
文摘Toxicities （–lgEC50） of 16 halogeno-benzenes against vibrio qinghaiensis （Q67） were measured systematically, and their 2D-QSAR model （R2=0.875, q2=0.821） was established, which included two parameters： averaged polarizability （α） and total energy （TE）. The proposed model indicated that the toxicities of this kind of compounds were proportionate to α, i.e., their toxicities were relative to the molecular volume. Furthermore, 3D-QSAR model （R2=0.929, q2=0.712） of –lgEC50 was proposed by using comparative molecular force field （CoMFA） based on the molecular simulation. To our interest, 3D-QSAR model suggested that the hydrophobicity of substituents was the dominating factor for the toxicities, the electrostatic effect was the secondly important, and the steric field gave the least contribution. Comparably, the prediction ability of the 3D-QSAR model is slightly more advantageous than that of 2D-QSAR, and they can be used complementally in the toxicity description of this kind of compounds.
基金Supported by the National Natural Science Foundation of China (No. 20977046, 20737001)
文摘Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed,which was validated by variance inflation factors （VIF）,t-value and cross-validation method. At the mean time,comparative molecular force field （CoMFA） based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore,the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QSAR and CoMFA models exhibit good prediction ability,with which the toxicity of similar compounds can be predicted. Finally,toxicities （-lgEC50） of 12 fluorobenzene derivants against vibrio qinghaiensis （Q67） were predicted with these models.
