缴获未知物中新精神活性物质检测方案(红外光谱仪)

WILEYENABLING DISCOVERY POWERING EDUCATIONSHAPING WORKFORCES Table of Contents KnowltAl DEA Controlled SubstanceRegulation System Michelle D'Souza， Ph. D. Graeme WhitleyKeith KunitskyGabrielle Bethancourt-Hughes Wiley Science Solutions Introduction..... 3 Method..... 4 Results and Discussion ..... .6 Testing....... .6 Test Structures)...6 Wiley Commercial Databases........6 Conclusion..... ...7 References... .7 For organizations that deal with chemical substances in the United States， it is critical to comply with DEAregulations on controlled substances1.Manually or electronically recording and recognizing hundreds ofregulations is difficult， especially when regulations are changed， or new regulations are introduced overtime. Adding to the complexity， most of the regulations apply to classes of compounds (isomers， salts，ethers， esters， derivatives， salts of all mentioned， and exceptions) rather than one unambiguous chemicalstructure.Therefore， to accurately express a regulation by an electronic "fuzzy" chemical structure is theideal method. In this paper， we will explain the KnowltAll?DEA Controlled Substance Regulation System. A few DEA regulations are simple. For example， this is a structural representation of Morphine3.The fuzzy structure in Figure 1 expresses the ruling for citation"1308.12(b)(1)(ix)." ★ CH CH2 H，C -CH， CH HC CH CH CH， O' Preferred Properties Substructs Sel. SubstructsOriginal Data Files Attachments Name Value Name Morphine CAS Registry Number 57-27-2 Comments Substances， vegetable origin or chemical synthesis. Unless specifically excepted or unlisted in another schedule， any of the following substances whether produced directl indirectly by extraction from substances of vegetable origin， or independently by medchemical synthesis， or by a combination of extraction and chemical synthesis Controlled Drug Sample Type Salts DEA Citation 21 CFR 51308.12(b)(1)(ix) DEA Controlled Substances Code Number 9300 Figure 1. Morphine. A star next to an atom "locks it，" meaning only salt (charged) form is acceptable.H-atoms attached to C-atoms prevent it from forming other covalent bonds. A stereochemical matchcan be enforced in a substructure match. Most rulings take quite a bit of interpretation in order to incorporate structural variations and exceptions.For example，"1308.11(b)(2)" lists Acetylmethadol4. However， the section"1308.11(b)" applies to“Opiates."Unless specifically excepted or unless listed in another schedule， any of the following opiates，includingtheir isomers， esters， ethers， salts， and salts of isomers， esters and ethers， whenever the existence ofsuch isomers， esters， ethers and salts is possible within the specific chemical designation (for purposes of3-methylthiofentanyl only， the term isomer includes the optical and geometric isomers)." lf one treats all Acetylmethadol stereoisomers to be Schedule l， this would be incorrect. These classesof stereoisomers have to be excluded because they are regulated in other citations： S，S-isomerLevacetylmethadol"1308.12(c)(11)" (Schedule II)； R，R-isomer a-acetylemethadol"1308.11(b)(7)"(Schedulel)； S，R-isomer B-acetylemethadol"1308.11(b)(13)" (Schedule l). KnowltAll can deal with this complexity.See Figure 2. Figure 2. Ruling on Acetylmethadol.(a) Acetylmethadol includes unspecified stereochemical isomers，possible salts on Nitrogen， no substituents on any Carbon， and excludes (b)S，S-isomer Levacetylmethadol，(c) S，R-isomer B-acetylemethadol， and (d) R，R-isomer a-acetylemethadol. The exclusion is expressed by"[not." Some regulations cannot be expressed by chemical structures alone. For example，"1308.11(d)(58)，"Marihuana Extract4. There are very few of this kind in DEA Regulations and are temporarily not in thescope of the KnowltAll Controlled Substance Regulation System. Testing Test Structures During the construction of the fuzzy structures， a test database is created alongside which containsenumerated unambiguous chemical structures for positive and negative scenarios. It is proven thatKnowltAll can reliably classify these chemical structures. Wiley Commercial Databases Selective Wiley databases contain controlled substance schedules manually entered either by expertsor taken from commercial chemical providers and public websites such as Pubchem5. These databaseswere used to test the KnowltAll DEA Controlled Substance Regulation System and found false positivesand negatives. These discrepancies were manually examined， which further confirmed the accuracyand reliability of the KnowltAlI DEA Controlled Substance Regulation System. A batch computing routine has been programmed for KnowltAll users to apply the KnowltAll DEAControlled Substance Regulation System on user databases. The DEA Citation， the DEA ControlledSubstance Name， the DEA Controlled Substance Type， the DEA Controlled Substance Code Number，and the DEA Section are populated if the structure matches a ruling (Figure 3). Figure 3. DEA ruling produced for Amobarbital Hydrochloride. KnowltAlI's fuzzy structure features are comprehensive. DEA Controlled Substance Regulations can beexpressed electronically by using these features.The KnowltAll DEA Controlled Substance RegulationSystem can easily be kept up to date with the latest DEA regulations. The program can be applied tointernal chemical inventory sanity checking as well as in drug design. The compliance is systematicallyassured， not in-house expertise dependent， so that the risk of accidental violation of DEA Regulationsis minimized. References 1. PART 1308- SCHEDULES OF CONTROLLED SUBSTANCES (usdoj.gov) Accessed on September 29，2021. 2. KnowltAll Software (version 2021). John Wiley & Sons， Inc. Hoboken， NJ (2021). [Computer Software] 3. PART 1308-Section 1308.12 Schedule Il (usdoj.gov) Accessed on September 29， 2021. 4. PART 1308-Section 1308.11 Schedule I (usdoj.gov) Accessed on September 29， 2021. 5. PubChem (nih.gov) Accessed on September 29， 2021. www.sciencesolutions.wiley.com Oct ， WILEYKnowltAlI DEA Controlled Substance Regulation System 对于刑侦犯罪部门，手动或电子记录和识别数百种法规管控新精神活性物质是相当困难的，特别是当规定中的物质发生变化，或者新的新精神活性物质引入法规时。更复杂的是，大多数法规适用于化合物类别（异构体，盐，醚，酯，衍生物，所有提到的盐和例外），而不是一种明确的化学品结构。因此，可以通过"骨架"化学结构准确地进行新精神活性物质定性非常重要。在本文中，我们将通过KnowItAll演示如何进行新精神活性物质的监管检测。KnowItAll’s fuzzy structure features are comprehensive. DEA Controlled Substance Regulations can be  expressed electronically by using these features. The KnowItAll DEA Controlled Substance Regulation  System can easily be kept up to date with the latest DEA regulations. The program can be applied to  internal chemical inventory sanity checking as well as in drug design. The compliance is systematically  assured, not in-house expertise dependent, so that the risk of accidental violation of DEA Regulations  is minimized.