Potential risk assessment of organic pollutants in coal mining water
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摘要:
为研究矿井水中有机污染物的潜在风险，针对矿井水中的已知有机污染物，使用EPI Suite和毒理学数据对其持久性、生物累积性和急性毒性进行系统模拟和评估，并采用层次分析法（AHP）基于毒性效应和环境效应的2个一级指标及7个二级指标建立矿井水中优先有机污染物的评估体系。研究结果表明：①54种有机物中有13种持久性物质、8种生物累积性物质及1种急性毒性物质, 其中卤代烃的持久性最强, 多环芳烃的生物累积性最强, 与羟基自由基(OH•)反应的反应速率的总体趋势为: 醚＞酯＞卤代烃；脂肪族＞芳香族。(短链卤代)脂肪族化合物没有生物累积性物质, 多环芳烃的生物累积性普遍较高，且生物累积性物质分子结构中均有4个及以上的苯环, 苯环个数的增加会导致多环芳烃生物累积性增强。磷酸三苯酯为显著急性毒性物质, 需要在后续的矿井水处理中重点关注。②筛选出综合评分最高的20种有机污染物作为矿井水中的优先污染物, 其中评分较高的二氯甲烷、1, 2−二氯乙烷、甲苯、邻苯二甲酸二丁酯、邻苯二甲酸二(2−乙基己基)酯、萘、苯并[a]芘、二苯并[a, h]蒽、苯并[b]荧蒽、苯并[k]荧蒽和苯并[a]蒽符合新污染物特征，但目前矿井水中已经测出的有机污染物存在水平普遍不足以对人体健康和生态环境造成显著风险。随着国家政策实施和矿井水高质量处理利用需求的增加，矿井水中有机污染物的管控将成为区域水资源保护与利用的现实需求，本研究构建的优先有机污染物的潜在风险评估体系可用于筛选出矿井水中优先污染物, 为未来矿井水中有机污染物管控提供理论基础。
Abstract:In order to investigate the potential risk of organic pollutants in coal mining water, the persistence, bioaccumulation and toxicity of known organic pollutants in coal mining water were systematically simulated and assessed by using EPI Suite and toxicolgical data, and the analytic hierarchy process (AHP) was used to establish an evaluation system for priority organic pollutants in coal mining water based on two primary indexes and seven secondary indicators of toxic and environmental effects. The results showed that: ① there were 13 persistent persistent substances, 8 bioaccumulative substances and 1 toxic substances among 54 organic pollutants, halgenated hydrocarbons have the strongest persistence, polycyclic aromatic hydrocarbons have the strongest bioaccumulation, and the general trend of reaction rate with hydroxyl radicals (OH•) is as follows: ether>esters>halgenated hydrocarbons; aliphatic>aromatic. (Short-chain halgenated) aliphatic compounds have no bioaccumulative substances, and the bioaccumulation of polycyclic aromatic hydrocarbons is generally high, moreover, there were 4 or more benzene rings in the molecular structure of the bioaccumulative ones, and the increase in the number of benzene rings would lead to the enhancement of the bioaccumulation of polycyclic aromatic hydrocarbons. Triphenyl phosphate is a significant toxic substance, which needs to be focused on during coal mining water treatment. ② The 20 organic pollutants with the higher comprehensive score were screened out as priority pollutants in coal mining water, among which dichloromethane, 1,2-dichloroethane, toluene, dibutyl phthalate, di(2-ethylhexyl) phthalate, naphthalene, benzo [a] pyrene, dibenzo [a, h] anthracene, benzo [b] fluoranthracene, benzo [k] fluoranthracene and benzo [a] anthracene have the characteristics of emerging contaminants, however, the level of organic pollutants detected in coal mining water is insufficient to pose risks to human health and ecolgical environment presently, but with the implementation of national policies and the increase in demand for high-quality treatment and utilization of coal mining water. The control of organic pollutants in coal mining water will become an realistic demand for the protection and utilization of regional water resources, and the potential risk assessment system of priority organic pollutants constructed in this study can be used to screen out priority pollutants in coal mining water, and provide a theoretical basis for the future control of organic pollutants.
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Keywords:
- coal mining water /
- organic pollutants /
- analytic hierarchy process /
- potential risks
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图 2 有机污染物和大气中OH•的反应速率常数
Figure 2. Reaction rate constants between organic pollutants with OH• in the atmosphere
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图 3 辛醇−水分配系数与几种化学品鱼类生物累积性关系
Figure 3. Plot of octanol-water partition coefficient vs. fish bioaccumulative for several chemical classes
表 1 评价因子的分级
Table 1 Grading of evaluation factors
危害性 急性毒性
（LD50）/
（mg·kg−1）致癌性 致突变性 生殖毒性 环境持久性（T1/2）/d 生物累积性 内分泌干扰性 4 ≤50 对人类有致癌性的物质、对人类很可能致癌的物质 已知引起人类生殖细胞可遗传突变的物质 已知的人类生殖毒物 ≥2 FBC＞5 000 具有内分泌干扰性 3 50～300 对人类可能致癌的物质 可能引起人类生殖细胞可遗传突变的物质 假定的人类生殖毒物 — 2 000 < FBC ≤ 5 000 — 2 300～2 000 对人类的致癌性无法分类 可能导致人类生殖细胞可遗传突变而引起人类关注的物质 可疑的人类生殖毒物 < 2 FBC ≤ 2 000 无显著证据或无数据 1 ＞2 000 对人类没有致癌性 无可遗传突变 无生殖毒性证据 — — — 注：LD50为半数致死量，表示在规定时间内，经过指定感染途径，使一定体重或年龄的某种动物（此处为水蚤）半数死亡所需最小毒素量；T1/2为半衰期，有机污染物在空气中浓度降低一半所需要的时间；FBC为生物富集系数。 
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表 2 判断矩阵中不同标度的含义
Table 2 The meaning of scale in judgment matrix
标度 含义 1 表示2个评价因子相比，具有相同的重要性 3 表示2个评价因子相比，前者比后者稍重要 5 表示2个评价因子相比，前者比后者明显重要 7 表示2个评价因子相比，前者比后者极其重要 9 表示2个评价因子相比，前者比后者强烈重要 2、4、6、8 表示上述判断的中间值 1～9的倒数 表示相应两因素交换次序比较的重要性
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表 3 各项评价指标的目标权重
Table 3 The target weight of each evaluation index
目标权重 W（C1） W（C2） W（C3） W（C4） W（C5） W（C6） W（C7） Wbi·Wci 0.1002 0.2644 0.1646 0.1646 0.0562 0.1250 0.1250 注：Wbi为毒性效应和环境效应在矿井水中优先污染物筛选指标中所占权重，Wbi的i为1～2，指代图1评价模型的B层；Wci为各评价因子分别在毒性效应和环境效应中所占比重，Wci中的i为1～7，指代图1评价模型的C层。
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表 4 矿井水中的有机污染物的基本信息
Table 4 Basic information of organic pollutants in coal mining water
序号 物质 化学式 相对分子质量 CAS号 结构式 质量浓度/（μg·L−1） 1 氯甲烷 CH3Cl 50.487 74-87-3 
3.88[4] 2 二氯甲烷 CH2Cl2 84.93 75-09-2 
7.49[12] 3 四氯化碳 CCl4 153.823 56-23-5 
0.92[12] 4 二氯二氟甲烷 CCl2F2 120.914 75-71-8 
2.40[4] 5 1,2−二氯乙烷 C2H4Cl2 98.959 107-06-2 
0.15[4] 6 反1,2−二氯乙烯 C2H2Cl2 96.943 156-60-5 
1.39[4] 7 1,3−二氯丙烷 C3H6Cl2 112.986 142-28-9 
0.03[4] 8 邻苯二甲酸二甲酯 C10H10O4 194.184 131-11-3 
0.10[4] 9 邻苯二甲酸二乙酯 C12H14O4 222.237 84-66-2 
0.03[4] 10 邻苯二甲酸二丁酯 C16H22O4 278.344 84-74-2 
0.041[4] 11 邻苯二甲酸二（2−乙基己基）酯 C24H38O4 390.556 27554 -26-3
6.86[4] 12 邻苯二甲酸二辛酯 C24H38O4 390.556 117-84-0 
0.29[4] 13 萘 C10H8 128.171 91-20-3 
0.07[13] 14 二氢苊 C12H8 152.192 208-96-8 
0.09[13] 15 苊 C12H10 154.208 83-32-9 
0.08[13] 16 芴 C13H10 166.219 86-73-7 
0.10[13] 17 蒽 C14H10 178.229 120-12-7 
0.25[4] 18 菲 C14H10 178.229 85-01-8 
0.24[4] 19 荧蒽 C16H10 202.251 206-44-0 
0.12[13] 20 芘 C16H10 202.251 129-00-0 
0.13[13] 21 苯并[a]蒽 C18H12 228.288 56-55-3 
0.26[13] 22 䓛 C18H12 228.288 218-01-9 
0.14[13] 23 苯并[b]荧蒽 C20H12 252.309 205-99-2 
0.23[13] 24 苯并[k]荧蒽 C20H12 252.309 207-08-9 
0.14[13] 25 苯并[a]芘 C20H12 252.309 50-32-8 
0.18[13] 26 二苯并[a,h]蒽 C22H14 278.347 53-70-3 
0.17[13] 27 茚并[1,2,3-cd]芘 C22H12 276.331 193-39-5 
0.27[13] 28 苯并[g,h,i]苝 C22H12 276.331 191-24-2 
0.33[13] 29 甲苯 C7H8 92.138 108-88-3 
0.01[4] 30 2，6−二硝基甲苯 C7H6N2O4 182.133 606-20-2 
0.14[4] 31 苯胺 C6H7N 93.127 62-53-3 
— 32 对溴氟苯 C6H4BrF 174.998 460-00-4 
0.56[4] 33 苯并三氮唑 C6H5N3 119.124 95-14-7 
— 34 一乙醇胺 C2H7NO 61.08 141-43-5 
— 35 三乙醇胺 C6H15NO3 149.188 102-71-6 
— 36 油酸 C18H34O2 282.461 112-80-1 
— 37 乙二胺四亚甲基膦酸 C6H20N2O12P4 436.124 1429 -50-1
— 38 十二烷基苯磺酸钠 C18H29NaO3S 348.476 25155 -30-0
— 39 磷酸三苯酯 C18H15O4P 326.283 115-86-6 
— 40 磷酸三甲苯酯 C21H21O4P 368.363 1330 -78-5
— 41 磷酸三乙酯 C6H15O4P 182.155 78-40-0 
— 42 磷酸三丁酯 C12H27O4P 266.314 126-73-8 
— 43 亚磷酸二正丁酯 C8H19O3P 194.208 1809-19-4 
— 44 丙烯酸乙酯 C5H8O2 100.116 140-88-5 
— 45 甲基丙烯酸乙酯 C6H10O2 114.142 97-63-2 
— 46 丙烯酸丁酯 C7H12O2 128.169 141-32-2 
— 47 甲基丙烯酸丁酯 C8H14O2 142.196 97-88-1 
— 48 乙二醇乙醚 C4H10O2 90.121 110-80-5 
— 49 乙二醇丁醚 C6H14O2 118.174 111-76-2 
— 50 二乙二醇丁醚 C8H18O3 162.227 112-34-5 
— 51 三乙二醇丁醚 C10H22O4 206.279 143-22-6 
— 52 三丙二醇甲醚 C10H22O4 206.279 20324 -33-8
— 53 丙二醇丁醚 C7H16O2 132.201 29387 -86-8
— 54 二丙二醇丁醚 C10H22O3 190.28 29911 -28-2
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表 5 有机污染物PBT性质的模拟计算结果
Table 5 Simulation results of PBT properties of organic pollutants
污染物 OH•的反应
速率常数/
(cm3·mol−1·s−1)lg FBC 48h-LC50/
(mg·L−1)lg KOW 污染物 OH•的反应
速率常数/
(cm3·mol−1·s−1)lg FBC 48h-LC50/
(mg·L−1)lg KOW 氯甲烷 0.05 0.50 143.14 1.09 乙二醇丁醚 23.51 0.50 935.82 0.57 二氯甲烷 0.13 0.49 145.79 1.34 二乙二醇丁醚 37.53 0.50 2 209.16 0.29 四氯化碳 0.0001 1.53 29.95 2.44 三乙二醇丁醚 51.54 0.50 4 830.5 0.02 二氯二氟甲烷 0.0004 1.09 81.20 1.82 三丙二醇甲醚 59.96 0.50 7 467.6 -0.2 1,2−二氯乙烷 0.26 0.64 64.38 1.83 丙二醇丁醚 31.23 0.50 458.8 0.98 1,2−二氯乙烯 2.49 0.99 46.97 1.98 二丙二醇丁醚 49.74 0.41 497.6 1.13 1,3−二氯丙烷 0.99 0.99 27.85 2.32 一乙醇胺 35.84 0.50 217.04 -1.61 甲苯 5.23 1.47 14.78 2.54 三乙醇胺 110.53 0.50 1 771.33 -2.48 2,6−二硝基甲苯 0.22 1.05 31.75 2.18 油酸 75.53 1.75 — 7.73 苯胺 107.65 0.50 0.68 1.08 乙二胺四亚甲基膦酸 189.23 0.50 — -7.58 对溴氟苯 0.70 1.70 9.6 3.08 十二烷基苯磺酸钠 16.22 1.85 6.22 3 苯并三氮唑 1 0.62 66.77 1.17 萘 21.60 1.84 5.94 3.30 邻苯二甲酸二甲酯 0.57 0.72 87.97 1.66 二氢苊 75.49 2.27 1.55 3.94 邻苯二甲酸二乙酯 3.47 1.26 — 2.65 苊 66.86 2.25 1.03 3.92 邻苯二甲酸二丁酯 9.28 2.64 1.75 4.61 芴 8.85 2.42 1.45 4.18 邻苯二甲酸二(2−乙基己基)酯 20.56 2.85 0.04 8.39 蒽 40 2.60 0.81 4.45 邻苯二甲酸二辛酯 20.58 2.99 — 8.54 菲 13 3.27 0.81 4.46 磷酸三苯酯 10.84 1.87 0.001 4.7 荧蒽 29.23 3.07 — 5.16 磷酸三甲苯酯 13.70 2.21 — 6.34 芘 50 2.89 0.29 4.88 磷酸三乙酯 57.94 0.50 260.46 0.87 苯并[a]蒽 50 3.47 — 5.76 磷酸三丁酯 78.84 1.48 5.28 3.82 䓛 50 3.50 — 5.81 亚磷酸二正丁酯 52.56 1.48 70.72 1.81 苯并[b]荧蒽 18.55 3.48 — 5.78 丙烯酸乙酯 10.87 0.54 5.80 1.22 苯并[k]荧蒽 53.61 3.70 — 6.11 甲基丙烯酸乙酯 19.79 0.95 23.57 1.77 苯并[a]芘 50 3.71 — 6.13 丙烯酸丁酯 13.77 1.22 3.08 2.2 二苯并[a,h]蒽 50 3.98 — 6.75 甲基丙烯酸丁酯 22.69 1.57 6.20 2.75 茚并[1,2,3-cd]芘 64.47 4.09 — 6.7 乙二醇乙醚 17.34 0.50 4 968.46 -0.42 苯并[g,h,i]苝 86.86 4.04 — 6.63 注：“—”表示不满足模拟软件的使用条件，无法得到模拟数据；KOW为辛醇−水分配系数。
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表 6 有机污染物的PBT性质
Table 6 PBT properties of organic pollutants
编号 有机污染物 大气半衰期/d lg BCF 水蚤LC50/(mg·L−1) PBT性质 1 氯甲烷 207.0 0.215 143.144 P 2 二氯甲烷 79.3 0.420 145.790 P 3 1,2−二氯乙烷 41.9 0.577 64.380 P 4 1,2−二氯乙烯 4.3 1.030 46.970 P 5 1,3−二氯丙烷 10.8 1.015 27.858 P 6 甲苯 2.0 1.577 14.780 P 7 2,6−二硝基甲苯 49.6 0.996 31.752 P 8 对溴氟苯 15.3 2.041 9.600 P 9 苯并三氮唑 10.7 0.546 66.766 P 10 邻苯二甲酸二甲酯 18.6 0.291 87.973 P 11 邻苯二甲酸二乙酯 3.1 0.770 24.192 P 12 四氯化碳 ＞2 1.275 29.957 P 13 二氯二氟甲烷 ＞2 1.175 81.204 P 14 磷酸三苯酯 1.0 1.864 0.0012 T 15 苯并[a]蒽 0.2 3.470 — B 16 䓛 0.2 3.500 — B 17 苯并[b]荧蒽 0.6 3.480 — B 18 苯并[k]荧蒽 0.2 3.700 — B 19 苯并[a]芘 0.2 3.710 — B 20 二苯并[a,h]蒽 0.2 3.980 — B 21 茚并[1,2,3-cd]芘 0.2 4.090 — B 22 苯并[g,h,i]苝 0.1 4.040 — B
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表 7 矿井水优先污染物筛选排序结果
Table 7 Results of screening and sequencing of priority pollutants in mine water
排序 污染物 总分 排序 污染物 总分 1 二氯甲烷 3.437 2 28 苊 1.835 4 2 苯并[a]芘 3.143 8 29 苯并三氮唑 1.821 0 3 2,6−二硝基甲苯 2.943 8 30 荧蒽 1.695 6 4 氯甲烷 2.908 4 31 芘 1.695 6 5 二苯并[a,h]蒽 2.774 9 32 蒽 1.670 8 6 1,2−二氯乙烷 2.679 0 33 菲 1.670 8 7 邻苯二甲酸二甲酯 2.656 2 34 磷酸三甲苯酯 1.595 8 8 邻苯二甲酸二乙酯 2.656 2 35 磷酸三丁酯 1.570 6 9 甲苯 2.579 2 36 三乙醇胺 1.570 6 10 苯胺 2.464 4 37 二氯二氟甲烷 1.556 2 11 四氯化碳 2.414 2 38 对溴氟苯 1.556 2 12 邻苯二甲酸二丁酯 2.406 2 39 十二烷基苯磺酸钠 1.531 4 13 邻苯二甲酸二（2−乙基己基）酯 2.406 2 40 二氢苊 1.531 4 14 茚并[1,2,3-cd]芘 2.385 5 41 甲基丙烯酸乙酯 1.470 8 15 苯并[b]荧蒽 2.385 5 42 二乙二醇丁醚 1.470 8 16 苯并[k]荧蒽 2.185 1 43 油酸 1.431 2 17 䓛 2.185 1 44 邻苯二甲酸二辛酯 1.418 6 18 苯并[a]蒽 2.160 3 45 磷酸三乙酯 1.406 4 19 丙烯酸乙酯 2.099 8 46 丙二醇丁醚 1.406 4 20 萘 2.099 8 47 二丙二醇丁醚 1.406 4 21 乙二醇丁醚 2.000 0 48 一乙醇胺 1.406 4 22 乙二醇乙醚 1.964 6 49 磷酸三苯酯 1.306 2 23 芴 1.960 4 50 亚磷酸二正丁酯 1.306 2 24 苯并[g,h,i]苝 1.920 8 51 甲基丙烯酸丁酯 1.306 2 25 1,2−二氯乙烯 1.885 4 52 三乙二醇丁醚 1.306 2 26 1,3−二氯丙烷 1.885 4 53 三丙二醇甲醚 1.306 2 27 丙烯酸丁酯 1.835 4 54 乙二胺四亚甲基膦酸 1.306 2
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