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1、Anastas 如今修正為: 必須注重對環境與與健康安全的影響與衝擊 (or 毒性) Green Chemistry is a source prevention approach; new chemical structural design safe and efficacious existing chemicals (toxic) structural redesign safe and efficacious Reducing absorption; Use of toxic mechanismUse of structural-activity relationshipUse of
2、 isosteric replacementUse of retrometabolic design Identification of equally efficacious, less toxic chemical substitutesElimination of the need for associated toxic substances ACS, 640, 1996 毒性物質之生物化學: 知其原因, 才有對策影響吸收的因素: physicochemical factors molecular size, MW, dissociation constant, solubility,
3、 lipophilicity, physical state (G, L or S), particle size; 細胞膜內含有lipid, 所以lipid solubility 在腸胃內吸收角色重要; 表面積(m2) 吸收層厚度(m) 血流速(L/min)皮膚 1.8 100-1000 0.5小腸 200 8-12 1.4肺部 140 0.2-0.4 5.8Designing safer chemicals, ACS 640, 1996 Electrophilic chemical substances Electrophilic metabolites(from metabolism)R
4、eactions with nucleophilesWith defensive system Reactions with nucleophilesOf non-defensive cellularMolecules, DNA, RNA, etc excretion toxicityPath I Path II 1-(alkoxy)-2-propanolR-O-CH2-C(CH2)-HOH1-(alkoxy)-1-propanolR-O-CH(CH2)-CH2OH No toxicityToxicityHexane2,5-dimethyl hexane NeurotoxicityNo tox
5、icity expected; BP增加40 oC藉由改變新陳代謝路徑達成降低毒性效果 近年來分子模擬的主要工作; sometimes called structure property relationship; From qualitative relationship to quantitative structure activity relationships (QSAR); 後者定量關係之建立可以靠 (i) correlation; or (ii) molecular simulation; 用於發展藥物的技巧 Polyeoxylated nonylphenols: as surf
6、actants/emulsifiers; Glycidyl ethers: as reagents for synthesis; 一個新的定義: isosteres chemical substances, atoms, or substituents that possess near equal or similar molecular shape and volume, approximately the same distribution of electrons, and which exhibit similar physicochemical properties.範例: 三者皆
7、為液體, 12 Metallized azo dyes:M= Cr (toxic)M = Fe 色澤類似, 但不具毒性 retrometabolic design: soft drug 觀念, i.e. 該物質很容易被新陳代謝作用轉換掉, e.g. hydrolysis step; 因而毒性降低 Equally useful, less toxic substitutes: 例如 acetoacetate 取代isocyanate in sealant and adhesive; isothiazolones for organotin as antifoulant for ships; 等
8、Elimination of the need for associated toxic substances: 該物質本身無毒, 但其輸送儲存時會用到毒性物質,e.g. 油漆, 水性比油性好, no or less VOC; p.157-171, ACS 640, 1996; Microbial degradation is the major loss mechanism for most organic chemicals; 一般會增加生物分解阻力者: (a) 含鹵素, esp. Cl, F; (b) 太多支鏈, branched, such as quaternary C or ter
9、tiary N; (c) nitro-, nitroso- azo- arylamino groups; (d) polycyclic residues, 尤其是超過三個以上; (e) aliphatic ether bonds, C-O-C; 生物法合成的東西大概都可以被生物分解; 比較喜歡: 引入oxygen in the form of hydroxyl, aldehydic, carboxylic; unsubstituted linear alkyl chains (4) and phenyl rings; TPBS: tetrapropylene akylbenzene sulfonate;LAS: linear alkylbenzene sulfonate後者比前者容易被生物分解 (一般用途: 清潔劑) 前: Ethoxylated ethanaminium quaternary ammonium salt後: ester analog of previous compound; 比較容易為生物分解
《绿色化学原则》PPT课件
