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[ CAS No. 67589-47-3 ] {[proInfo.proName]}

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Chemical Structure| 67589-47-3
Chemical Structure| 67589-47-3
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Product Citations

Product Citations

Yuan Liu ; Wen-Long Li ; Zhong-Min Li , et al. DOI:

Abstract: Liquid crystal monomers (LCMs) are synthetic organic chemicals widely used in the manufacture of liquid crystal displays (LCDs) of digital electronic devices. As human interactions with digital electronics such as computers and smartphones intensify, exposure to LCMs is a public health concern. Nevertheless, there is limited research on the occurrence of LCMs in biological and non-biological matrices. We developed a method to determine 60 LCMs in electronic-waste panels (i.e., computer monitors), indoor dust, feces, and urine using gas chromatography–mass spectrometry (GC–MS). Solid matrices (i.e., dust and feces) were extracted using a solid-liquid extraction (SLE) procedure whereas liquid matrices (i.e., urine) were extracted using solid phase extraction (SPE). Indoor dust and feces extracts were purified by passage through silica gel packed gravity columns. The method limits of detection (LODs) and quantification (LOQs) were in the ranges of 0.05–13.0 and 0.18–39.1 ng/mL, respectively. Recoveries of all target analytes fortified at concentrations of 10 and 100 ng/mL on LCD panels, dust, feces, and urine were in the range of 71–130%, with standard deviations of 0.01–33%. Repeated analyses of similarly fortified samples yielded intra-day and inter-day variations (CV) of 0.32–12.6% and 0.76–14.3%, respectively. Matrix effects, calculated from fortified matrices, ranged from ?28.5% to 28.5%. The method was applied in the analysis of LCD panels, indoor dust, dog feces and urine, which were found to contain 22, 42, 46, and 18 of the 60 targeted LCMs, respectively. LCMs were found in LCD panels (∑LCM = 1780 ± 165 ng/cm2 for desktop computer monitors; and 166,900 ± 80,100 ng/cm2 for smartphone screens), indoor dust (∑LCM = 2030 ± 1260 ng/g), dog feces (∑LCM = 1990 ± 2000 ng/g dw), and urine (∑LCM = 24.0 ± 14.6 ng/mL). The developed method can be applied in the analysis of LCMs in a wide range of environmental and biological samples.

Keywords: Liquid crystal monomers ; Electronic-waste ; Dust ; Feces ; Urine ; Monitoring

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Product Details of [ 67589-47-3 ]

CAS No. :67589-47-3 MDL No. :MFCD01941073
Formula : C19H28O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JAYBMJPZPJBTQZ-UHFFFAOYSA-N
M.W : 304.42 Pubchem ID :105459
Synonyms :

Calculated chemistry of [ 67589-47-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.63
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.39
TPSA : 35.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.16
Log Po/w (XLOGP3) : 5.97
Log Po/w (WLOGP) : 4.99
Log Po/w (MLOGP) : 3.88
Log Po/w (SILICOS-IT) : 4.66
Consensus Log Po/w : 4.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.16
Solubility : 0.00209 mg/ml ; 0.00000688 mol/l
Class : Moderately soluble
Log S (Ali) : -6.49
Solubility : 0.000098 mg/ml ; 0.000000322 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.41
Solubility : 0.00118 mg/ml ; 0.00000386 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.36

Safety of [ 67589-47-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67589-47-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 67589-47-3 ]

[ 67589-47-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 20651-71-2 ]
  • [ 67589-47-3 ]
Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1978, vol. 320, p. 191 - 205
  • 2
  • [ 622-62-8 ]
  • [ 67589-89-3 ]
  • [ 67589-47-3 ]
Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1978, vol. 320, p. 191 - 205
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