CN106124659A - The method of prediction sulfa antibiotics rate of photocatalytic oxidation - Google Patents
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Abstract
A kind of method predicting sulfa antibiotics rate of photocatalytic oxidation, comprises the following steps: obtain sulfa antibiotics Quantum chemical parameters；Build photocatalysis system, the rate of photocatalytic oxidation of sulfa antibiotics in mensuration training set；Set up the forecast model of sulfa antibiotics photocatalytic degradation；Application model prediction sulfa antibiotics rate of photocatalytic oxidation.The present invention is applied widely, without complicated detection equipment, do not cause test and environmental pollution, the photocatalytic degradation characteristic of sulfa antibiotics class can be predicted exactly, for implementing the discharge of antibiotic contamination, ecological risk assessment provides scientific basis, have that prediction flux is big, less investment, low cost, efficiency advantages of higher.
Description
Technical field
The invention belongs to technical field of environment pollution control, relate to a kind of prediction sulfa antibiotics rate of photocatalytic oxidation
Method.
Background technology
Water is lifespring, the blood of industry, and the water environmental problems of China is the most serious.Owing to urban sprawl brings
The activity such as unordered construction, the quality of water environment of current national each large watershed all presents the situation of deterioration, simultaneous local
The social phenomenon such as the severe contamination accident of water environment, " having shipwreck to use ", has severely impacted the living standard of the people
With healthy.On the other hand, along with city or the development of group of cities, the demand of water resource is not only being lived, is being produced by city
With water, it is also desirable to water landscape resource meets people's demand to natural environment.
Antibiotic contamination has depression effect to the microorganism in traditional wastewater processing system, causes sewage disposal work
Skill is the best to the removal effect of antibiotic.Ingerslev etc. have studied the activated sludge degradation property to sulfa antibiotics, sends out
Existing multiple sulfa antibiotics is difficult to be biodegradable.It is series of chemical that advanced oxidation processes (advanced oxidation), at place
During reason, utilize the hydroxyl radical free radical oxidation reaction to pollutant in water；Therefore, high-level oxidation technology is the most widely
It is applied to eliminate the most not biodegradable chemical substance (such as antibiotic etc.).In many high-level oxidation technologies, photocatalysis
Technique uses suitable photocatalyst can implement effective light degradation of antibiotic under the conditions of visible ray or ultraviolet (UV) light etc..
Reyes etc. (2006) have studied and pass through nTiO2Photocatalytic degradation tetracycline, result shows, under the system of the TiO2 of 0.5g/L
Tetracycline is degraded rapidly.Based on nTiO2Deng the antibiotic photocatalysis technique Major degradation pathways of catalysis material it is: 1. when light is urged
When the energy of change surface capture is more than band-gap energy Δ E (nTiO2 is 3.03eV), the electronics of catalyst is excited, and strides across energy gap
And transit to conduction band；2. catalyst forms a hole (P+) at valence band and electronics (e-) at conduction band；3. hole is directly with dirty
Dye thing reaction forms carbon dioxide；Or hole and water react formation hydroxyl radical free radical, hydroxyl radical free radical again with pollutant reaction
Form carbon dioxide.Therefore, nTiO is used2Photocatalysis process degradation antibiotic only needs to prepare light by sol-gel-dipping
Urge agent (nTiO2), photocatalytic degradation can be implemented under ultraviolet or visible light conditions.Due to nTiO2Cheap and antibiotic energy
Effectively being degraded, the response time the shortest (about dozens of minutes～several hours), based on nTiO2Antibiotic light Deng catalysis material
Catalytic processes is considered as the important channel that a kind of low cost administers antibiotic waste water.
The problem existed:
China is the production of antibiotic and uses big country.Wherein, sulfa drugs is a kind of broad spectrum antibiotic, leads clinically
It is used for preventing and treating infectious disease, in addition its stable in properties, manufactures and be not required to grain and do that raw material, yield is big, wide in variety, valency
Advantage, veterinary clinic and the livestock breeding industries such as lattice are low, easy to use, in liberal supply are controlled as feed additive or Animal diseases
Treat medicine extensively to apply.Generation resistant gene easily induced by the antibiotic such as sulfonamides, can progressively cause human body that it is had drug resistance；
Use for antibiotic such as sulfonamides must follow three principles: uses restriction, rational use of drug, increasing supervision and check.At present, city
The sulfa antibiotics product sold is more, and conventional has sulfadiazine, sulfamethazine, sulfameter, sulfanilamide
Between Sulfamonomethoxine, sulphaquinoxaline, Sulfamethoxazole, ganda etc..Research shows, the structures shape of sulfa antibiotics
Its biological activity, reactivity.But, the relation between sulfa antibiotics light degradation characteristic and its chemical constitution is but and unclear
Chu.
For environmental protection and pollution control angle, for reducing the environmental pollution of sulfa antibiotics, people should use as far as possible
Degradable sulfa drugs.But, the easy light degradation of which sulfa antibiotics？Which more difficult enforcement？We are the most unclear.Cause
This, illustrate the relation between sulfa antibiotics light degradation characteristic and its chemical constitution and set up and can predict unknown sulfanilamide by model
The light degradation characteristic of class antibiotic has following important meaning.(1) from the rational use of drug of environmental angle scientific guidance people；
(2) instruct drug development, production part to implement easy photodegradative sulfa antibiotics to produce and research and development；(3) it is sulfonamides antibiosis
The quality of element waste water provides theory support.
Summary of the invention
It is an object of the invention to provide a kind of anti-by setting up based on Quantum chemical parameters and QSAR model prediction sulfonamides
The method of raw element rate of photocatalytic oxidation, described method by can be China's sulfa antibiotics pollutant environmental pollution improvement,
Offer scientific basis is used and supervised to science.
For achieving the above object, technical scheme is as follows:
(1) sulfa antibiotics Quantum chemical parameters is obtained；
(2) photocatalysis system is built, the rate of photocatalytic oxidation of sulfa antibiotics in mensuration training set；
(3) forecast model of sulfa antibiotics photocatalytic degradation is set up；
(4) application model prediction sulfa antibiotics rate of photocatalytic oxidation.
A kind of method predicting sulfa antibiotics rate of photocatalytic oxidation, comprises the following steps:
1, sulfa antibiotics Quantum chemical parameters is obtained
(1) in Chemicalbook (http://www.chemicalbook.cn/) website, download the sulfanilamide intending measuring
Class antibiotic structural formula, implements preservation with the form of " mol.file " stand-by；
(2), the little molecule downloaded is preserved with the form of " Gaussian input " file；
(3), after, by notepad consulting the molecular coordinates of sulfa antibiotics, Gaussian calculation document is built；
(4), open Gaussian, after input calculation document, click on " Run "；
(5) from " output " file, physical and chemical parameter is obtained after, running: use Density functional number method B3LYP, basis function
Being set to 3-21G, the physical and chemical parameter of calculating includes: dipole moment (μ), ortho-hydrogen electric charge (qH+), maximum negative charge (qC), minimum
Do not occupy molecular orbital energy (Ehomo), highest occupied molecular orbital(HOMO) can (Elumo), polarizability (Ep), molecular volume (V)；
(6), the f that calculates in Fukui function (Fuki indices) (+), f (-) andf (0), its calculation procedure is as follows
(Material studio): download the sulfa antibiotics structural formula intending measuring, uses Materials Studio software
It is energy-optimised that (version 6.1) implements Dmol3；Use the GGA-BLYP/DND (3.5) in plug-in basis set, with 10-6ACU
Convergence criterion, field density is set in 0.005Ha；Hybrid density is set as 0.2 electric charge and 0.5 pin, calculates and obtains each sulfanilamide
The Fukui function of class antibiotic.
2, the photocatalytic degradation of sulfa antibiotics
(1), test material
nTiO2Catalysis material is purchased from Aladdin Reagent Company, and mean diameter is 20-50nm, and purity is 99%, sulfanilamide
Class antibiotic is standard substance, its purity be more than 99.0%, the sulfa antibiotics of use have sulfamethoxazole (SMZ, CAS:
723-46-6), sulfamethoxy-pyridazine (SMP, cas:80-35-3), cistosulfa (SCP, cas:80-32-0), sulfadiazine
(SD, cas:68-35-9), sulfadimethoxine (SDM, cas:2447-57-6), sulfamethyldiazine (SMI, cas:127-
79-7), sulfapyridine (SPY, cas:144-83-2), sulfadoxine (SFD, cas:2447-57-6), sulfamethazine
(SM 2, cas:57-68-1) bacteresulf (SIZ, cas:127-69-5)；
(2), photocatalytic degradation experimentation
Carrying out in the light-catalyzed reaction instrument (BOT-GHX-1, Beijing China National Instruments Import & Export Corporation Bo Teng Science and Technology Ltd.) purchased, light source is
250W mercury lamp, light source and reaction solution distance are 5cm, and catalytic process is as follows: add 0.01mol/L's in 500mL reaction bulb
The distilled water of NaOH 40mL and 300mL, catalyst (if nTiO2, then 0.01g is taken；If being carried on bamboo charcoal, then take
0.33g), H2O22mL, sulfa antibiotics concentration is 20mg/L；Stand 30min under dark condition and reach adsorption equilibrium to prevent
Adsorption effect makes pollutant cut down；Open light source after 30min, sample every 10min, after sampling, put into high speed centrifuge
In, it is centrifuged 30min with the rotating speed of 13000r/min, takes supernatant on high performance liquid chromatograph, measure pollutant levels；
(3), sulfa antibiotics concentration measures
Using HPLC to implement the mensuration of sulfa antibiotics concentration, its condition determination is: C18 reversed phase chromatographic column: 150mm ×
4.6mm,5μm,Agilent,USA)；Mensuration temperature: 25 DEG C；Mensuration flowing phase: acetonitrile and 0.1% volume ratio formic acid mixed liquor,
Flow rate set is 1.0mL/min；Detection wavelength: UV detector (Shimadzu UV2550, Japan) detects, and wavelength is set as
268nm；The concentration of antibiotic measures: using external standard method to implement the concentration determination of antibiotic, the test condition of external standard method is with above-mentioned
Consistent, i.e. take standard sample, test when concentration is respectively 2.5,5,10,20,40,80,160 and 200mg/L its
Peak area at 268nm, builds standard curve and fit equation, utilizes fit equation to calculate the concentration of antibiotic sample.
3, measure the rate of photocatalytic oxidation of sulfa antibiotics in training set and build forecast model
Based on the concentration of sulfa antibiotics under the different time measured, first-order degradation Equation for Calculating sulfonamides is used to resist
The rate of photocatalytic oxidation (characterizing with the negative logarithm of half-life) of raw element, obtains the sulfa antibiotics photocatalysis in training set
After degradation rate, being entered in SIMCA (version 13.0) software, the most also the Quantum chemical parameters by acquisition is defeated
Enter, with sulfa antibiotics rate of photocatalytic oxidation as dependent variable, with Quantum chemical parameters as independent variable, utilize " a young waiter in a wineshop or an inn
Multiplication (PLS) " set up model, model quality is with coefficient of determination R2, prescription difference F and probability P be evaluation criterion.
4, application model prediction sulfa antibiotics rate of photocatalytic oxidation
First sulfa antibiotics Quantum chemical parameters to be predicted is calculated, relevant based on the forecast model built input
Quantization parameter numerical value, it is thus achieved that sulfa antibiotics rate of photocatalytic oxidation to be predicted.
The method of the prediction sulfa antibiotics rate of photocatalytic oxidation of the present invention, has the advantage that
1, according to existing chemicals structure and existing receptor (albumen) information, it was predicted that the toxicology of chemical substance
Matter, have that prediction flux is big, less investment, low cost, efficiency advantages of higher；
2, applied widely, it is not necessary to complicated detection equipment, do not cause test and environmental pollution；
3, the disappearance of Organic substance environmental behaviour and ecotoxicological data can be made up, experimental expenses is greatly lowered, help
In reducing and substituting experiment and the uncertainty of evaluation experimental data；
4, the photocatalytic degradation characteristic of sulfa antibiotics class is predicted exactly, for implementing the row of antibiotic contamination
Put, ecological risk assessment provides scientific basis.
Accompanying drawing explanation
Fig. 1 is the flow chart of the inventive method；
Fig. 2 is free nTiO2Photocatalytic degradation performance plot to sulfa antibiotics.
Detailed description of the invention
Instrument: light-catalyzed reaction instrument, magnetic stirrer, mercury lamp, liquid chromatograph, centrifuge.
(1) training set sulfa antibiotics Quantum chemical parameters is calculated
The Quantum chemical parameters of table 1 antibiotic
(2) degradation efficiency of sulfa antibiotics in training set is measured
The distilled water of NaOH 40mL and 300mL of 0.01mol/L is added in 500mL reaction bulb, catalyst (if
NTiO 2, then take 0.01g), H2O22mL, sulfa antibiotics concentration is 20mg/L；30min is stood to prevent under dark condition
Adsorption effect makes pollutant cut down；Open light source after 30min, sample every 10min, after sampling, put into high speed centrifuge
In, it is centrifuged 30min with the rotating speed of 13000r/min, takes supernatant and on high performance liquid chromatograph, measure pollutant levels, specifically
Degradation rate is as shown in Figure 2.
(3) forecast model is built
-log(T1/2)=-5.225-10.581 × Ehomo-2.551×q(C)min-1.482×f(+)x---------(A)
N=8, F=16.075, R2=0.923, Q2 (cum)=0.511, SE=0.070, P=0.011；n(Ext)=2,
Q2 (Ext)
=0.501, SE(Ext)=0.236, P=0.014.
(4) sulfa antibiotics Quantum chemical parameters to be predicted is calculated
Based on foregoing Quantum chemical parameters computational methods, calculate sulfa antibiotics quantum chemistry ginseng to be predicted
Number (Ehomo、f(+)xAnd q (C)min)。
(5) photocatalytic degradation efficiency of the unknown sulfa antibiotics of prediction
Use the Quantum chemical parameters that step (4) calculates, substitute in the model that step (3) builds, calculate acquisitionIt is the degradation half life negative logarithm of sulfa antibiotics.
(6) checking predictive efficiency and efficiency by inputoutput test.
Embodiment 1: the light degradation catalytic efficiency prediction of sulfadiazine (SD)
(1) physical and chemical parameter (E of SD is calculatedhomo、f(+)xAnd q (C)min)
By table 1, obtaining sulfa antibiotics and the physical and chemical parameter of sulfadiazine (SD), result is as shown in table 2,
Table 2 SD Quantum chemical parameters
(2) SD photocatalytic degradation efficiency based on equation (1) is calculated
SD Quantum chemical parameters according to table 3, substitutes into equation (A), calculates and obtains SD rate of photocatalytic oxidation,
-log(T1/2)=-5.225-10.581 × Ehomo-2.551×q(C)min-1.482×f(+)x
-2.551 × (-0.493) ,=-5.225-10.581 × (-0.2163)-1.482 × 0.124
=-1.86245
Therefore, it was predicted that its T of SD1/2For 75.85min；
(3) the SD the disposal efficiency of checking prediction
According to preceding method, the disposal efficiency of test SD, result is as shown in table 3.As known from Table 3, it was predicted that value is with average
The relative deviation only 2.949% of value,
SD light degradation half-life (min) surveyed by table 3
Embodiment 2: the light degradation catalytic efficiency prediction of sulfadoxine (SFD)
(1) physical and chemical parameter (E of SFD is calculatedhomo、f(+)xAnd q (C)min)
By table 1, obtaining sulfa antibiotics and the physical and chemical parameter of sulfadiazine (SFD), result is as shown in table 4,
Table 4 SFD Quantum chemical parameters
(2) SFD the disposal efficiency based on model is calculated
-log(T1/2)=-5.225-10.581 × Ehomo-2.551×q(C)min-1.482×f(+)x
-2.551 × (-0.528) ,=-5.225-10.581 × (-0.2143)-1.482 × 0.058
=-1.696
Therefore, it was predicted that its T of SFD1/2For 49.661min；
(3) the SFD the disposal efficiency of checking prediction
According to preceding method, the disposal efficiency of test SFD, result is as shown in table 5.As known from Table 5, it was predicted that value is with average
The relative deviation only 3.086% of value,
The SFD light degradation half-life surveyed by table 6
Claims (2)
1. the method predicting sulfa antibiotics rate of photocatalytic oxidation, it is characterised in that: it comprises the following steps:
A, acquisition sulfa antibiotics Quantum chemical parameters
(1), in Chemicalbook website, the sulfa antibiotics structural formula intending measuring is downloaded, with the form of " mol.file "
Implement preservation stand-by；
(2), the little molecule downloaded is preserved with the form of " Gaussian input " file；
(3), after, by notepad consulting the molecular coordinates of sulfa antibiotics, Gaussian calculation document is built；
(4), open Gaussian, after input calculation document, click on " Run "；
(5) from " output " file, physical and chemical parameter is obtained after, running: using Density functional number method B3LYP, basis function is arranged
For 3-21G, the physical and chemical parameter of acquisition includes: dipole moment, ortho-hydrogen electric charge, maximum negative charge, lowest unocccupied molecular orbital energy,
Highest occupied molecular orbital(HOMO) energy, polarizability, molecular volume；
(6), calculating in the function of Fukui, and, its calculation procedure is as follows: downloads the sulfa antibiotics structural formula intending measuring, adopts
Dmol3 is implemented energy-optimised with Materials Studio software；Use the GGA-BLYP/ DND in plug-in basis set, with
10-6ACU convergence criterion, field density is set in 0.005Ha, and hybrid density is set as 0.2 electric charge and 0.5 pin, it is thus achieved that each sulphur
The Fukui function of amine antibiotic；
B, the photocatalytic degradation of sulfa antibiotics
(1), test material
nTiO2Catalysis material, mean diameter is 20-50nm, and purity is 99%, and sulfa antibiotics is standard substance, its purity
More than 99.0%；
(2), photocatalytic degradation experimentation
Carrying out in light-catalyzed reaction instrument, light source is 250W mercury lamp, and light source and reaction solution distance are 5cm, and catalytic process is such as
Under: adding the distilled water of NaOH 40 mL and 300mL of 0.01mol/L in 500mL reaction bulb, catalyst is nTiO2
0.01g or bamboo charcoal 0.33g, H2O22mL, sulfa antibiotics concentration is 20mg/L；Stand 30min under dark condition to reach to inhale
Attached balance；Open light source after 30min, sample every 10min, put into after sampling in high speed centrifuge, with 13000r/min
Rotating speed be centrifuged 30min, take supernatant on high performance liquid chromatograph, measure pollutant levels；
(3), sulfa antibiotics concentration measures
Using HPLC to implement the mensuration of sulfa antibiotics concentration, its condition determination is: C18 reversed phase chromatographic column: 150 mm × 4.6
mm, 5 μm；Mensuration temperature: 25 ° of C；Measure flowing phase: acetonitrile and 0.1% volume ratio formic acid mixed liquor, flow rate set is 1.0
mL/min；Detection wavelength: UV detector detects, and wavelength is set as 268 nm；The concentration of antibiotic measures: use external standard method real
Executing the concentration determination of antibiotic, the test condition of external standard method is consistent with above-mentioned, i.e. takes standard sample, is respectively in concentration
2.5,5,10,20,40,80,160 and 200mg/L time test its peak area at 268nm, build standard curve and matching side
Journey, utilizes fit equation to calculate the concentration of antibiotic sample；
C, measure the rate of photocatalytic oxidation of sulfa antibiotics in training set and build forecast model
Based on the concentration of sulfa antibiotics under the different time measured, use first-order degradation Equation for Calculating sulfa antibiotics
Rate of photocatalytic oxidation, after obtaining the sulfa antibiotics rate of photocatalytic oxidation in training set, be entered into SIMCA soft
In part, the Quantum chemical parameters input that the most also will obtain, with sulfa antibiotics rate of photocatalytic oxidation as dependent variable, with amount
Sub-chemical parameters is independent variable, utilizes " partial least square method " to set up model, and model quality is with coefficient of determination R2, prescription difference F
And probability P is evaluation criterion；
D, application model prediction sulfa antibiotics rate of photocatalytic oxidation
First calculating sulfa antibiotics Quantum chemical parameters to be predicted, forecast model based on structure also inputs dependent quantization
Parameter values, it is thus achieved that sulfa antibiotics rate of photocatalytic oxidation to be predicted.
The method of prediction sulfa antibiotics rate of photocatalytic oxidation the most according to claim 1, it is characterised in that: described
The sulfa antibiotics used in test material is sulfamethoxazole (SMZ, CAS:723-46-6), sulfamethoxy-pyridazine (SMP,
Cas:80-35-3), cistosulfa (SCP, cas:80-32-0), sulfadiazine (SD, cas:68-35-9), sulfanilamide dimethoxy
Pyrimidine (SDM, cas:2447-57-6), sulfamethyldiazine (SMI, cas:127-79-7), sulfapyridine (SPY, cas:144-
83-2), sulfadoxine (SFD, cas:2447-57-6), sulfamethazine (SM 2, cas:57-68-1) bacteresulf
(SIZ, cas:127-69-5).
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| CN114974462A (en) * | 2021-02-23 | 2022-08-30 | 中国石油天然气股份有限公司 | Method, device and equipment for training corrosion inhibition efficiency prediction model and storage medium |
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| CN108611285B (en) * | 2018-04-04 | 2020-06-12 | 华南农业大学 | Sulfonamide antibiotic degrading bacteria and application thereof |
| CN108611286B (en) * | 2018-04-04 | 2020-08-07 | 华南农业大学 | Sulfonamide antibiotic/heavy metal combined pollution degradation/adsorption bacterium and application thereof |
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| CN110244016B (en) * | 2019-07-16 | 2020-06-05 | 中国矿业大学(北京) | Method and device for measuring degradation rate of organic pollutants |
| CN114974462A (en) * | 2021-02-23 | 2022-08-30 | 中国石油天然气股份有限公司 | Method, device and equipment for training corrosion inhibition efficiency prediction model and storage medium |
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Application publication date: 20161116 |