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Method for assessing and predicting damage of organophosphate flame retardant to simulated biomembrane

An organic phosphate, biofilm technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problem of consuming a lot of manpower and material resources, and achieve the effect of convenient operation, wide application area, saving manpower and material resources

Active Publication Date: 2018-11-02
YANTAI INST OF COASTAL ZONE RES CHINESE ACAD OF SCI
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, the determination of a variety of OPFRs with different substituents requires a lot of manpower and material resources

Method used

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  • Method for assessing and predicting damage of organophosphate flame retardant to simulated biomembrane
  • Method for assessing and predicting damage of organophosphate flame retardant to simulated biomembrane
  • Method for assessing and predicting damage of organophosphate flame retardant to simulated biomembrane

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0095] Tris(2-Ethylhexyl) Phosphate (TEHP): The leverage value is calculated by Williams diagram method hi is 0.521 h *(warning value) = 1.31, standard residual ( SE ) = 1.40 Mor04 V The value of increased from 0.147 to 1.95, and the drug-likeness index decreased from 0.80 to 0.30, representing the atomic polarizability GATS7p Increase from 0.557 to 1.10, which makes it easier for the compound to insert or attach to the outer surface of the membrane, increase the electrode impedance of the membrane, and interfere with the signal transmission and related pathways on the membrane.

Embodiment 2

[0097] Tris(2-Chloroethyl) Phosphate (TCEP): The leverage value is calculated by Williams diagram method hi is 0.218 h *(warning value) = 1.31, standard residual ( SE ) = -0.484 > -2.50, indicating that this compound is within the application domain of the QSAR model. The alkyl substitution at the end of the carbon chain of TBP becomes halogen (Cl) substitution, and the experimentally determined impedance value of halogen (Cl) substituted TCEP is 0.0173 compared to the impedance value of alkyl-substituted tributyl phosphate (TBP) 0.626 According to the mechanism analysis of the QSAR model, TCEP contains a halogen-substituted functional group, which leads to an increase in the electronegativity of the compound, which reduces the drug-like index from 3 to 0, which represents the atomic polarizability. GATS7p Increased from 0.557 to 0.674, it is easy to interact with receptor protein molecules to insert or attach to the outer surface of the membrane, thereby increasing the el...

Embodiment 3

[0099] Tricresyl Phosphate (TMTP): Calculate its leverage value by Williams graph method hi is 0.678 h * (warning value) = 1.31, standard residual ( SE ) = -0.911 > -2.50, indicating that this compound is within the application domain of the QSAR model. The experimentally determined TMTP impedance value is -0.406, which is significantly increased compared with the impedance value of 0.577 for tri-p-cresyl phosphate (TPTP) substituted by the same aromatic ring. According to the mechanism analysis of the QSAR model, the aromatic ring substitution and TMTP, due to the benzene ring The substitution position of the methyl group on is from the para position to the meta position, which reduces the steric hindrance of the compound, and is a descriptor that characterizes the spatial arrangement of atoms and the three-dimensional structure Mor04 V The value of is reduced from 0.797 to -0.257, representing the atomic polarizability GATS7p Decreased from 1.87 to 0.431, characterizi...

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Abstract

The invention provides a method for assessing and predicting damage of an organophosphate flame retardant to a simulated biomembrane, belonging to the field of ecological risk assessment strategies. The method comprises the following steps: measuring impedance value at which 16 types of typical OPFRs act upon the simulated biomembrane with an alternating current impedance, wherein the impedance value represents damage degree of the biomembrane; adopting stepwise regression and partial least squares methods to screen out molecular descriptors and establishing a QSAR model used for explaining the principle of microcosmic effect between the OPFRs and the simulated biomembrane in order to asses and predict damage of the OPFRs to the simulated biomembrane within an application domain. The QSARmodel is established so that good goodness of fit and robustness are obtained. With the method, data is easily obtained. Cost is low. Operation is conducted conveniently and quickly. A substantial amount of human resources, material resources and experiment time are saved. The mechanism of action for of the OPFRs and the biomembrane is accurately analyzed, which provides basic theory data to marine monitoring and assessment of ecological risks of the OPFRs.

Description

technical field [0001] The invention belongs to the field of testing strategy and marine monitoring for ecological risk assessment, and specifically relates to a method for evaluating and predicting the damage of organic phosphate flame retardants to simulated biofilms. Background technique [0002] With the development of marine resources, marine pollution is becoming more and more serious. Certain emerging pollutants have been detected in the ocean and marine organisms. Due to the low environmental concentration of pollutants, it is not enough to cause obvious biological effects at present. However, due to the persistence and bioaccumulation of the pollutant itself, the compound has a huge environmental risk. Among them, organophosphate flame retardants (OPFRs) are typical emerging pollutants, which are obviously detected in marine water and biological (herring, perch, shellfish) fat. At present, there are more and more reports on environmental exposure monitoring of OP...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/12
Inventor 王晓晴李斐刘佳琳吴惠丰吉成龙
Owner YANTAI INST OF COASTAL ZONE RES CHINESE ACAD OF SCI
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