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Sensors 2012, 12(7), 9363-9374; doi:10.3390/s120709363
Article

Investigating the Quantitative Structure-Activity Relationships for Antibody Recognition of Two Immunoassays for Polycyclic Aromatic Hydrocarbons by Multiple Regression Methods

1,* , 1
, 2
 and 1
Received: 2 May 2012; in revised form: 12 June 2012 / Accepted: 25 June 2012 / Published: 9 July 2012
(This article belongs to the Special Issue Bioassays)
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Abstract: Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous contaminants found in the environment. Immunoassays represent useful analytical methods to complement traditional analytical procedures for PAHs. Cross-reactivity (CR) is a very useful character to evaluate the extent of cross-reaction of a cross-reactant in immunoreactions and immunoassays. The quantitative relationships between the molecular properties and the CR of PAHs were established by stepwise multiple linear regression, principal component regression and partial least square regression, using the data of two commercial enzyme-linked immunosorbent assay (ELISA) kits. The objective is to find the most important molecular properties that affect the CR, and predict the CR by multiple regression methods. The results show that the physicochemical, electronic and topological properties of the PAH molecules have an integrated effect on the CR properties for the two ELISAs, among which molar solubility (Sm) and valence molecular connectivity index (3χv) are the most important factors. The obtained regression equations for RisC kit are all statistically significant (p < 0.005) and show satisfactory ability for predicting CR values, while equations for RaPID kit are all not significant (p > 0.05) and not suitable for predicting. It is probably because that the RisC immunoassay employs a monoclonal antibody, while the RaPID kit is based on polyclonal antibody. Considering the important effect of solubility on the CR values, cross-reaction potential (CRP) is calculated and used as a complement of CR for evaluation of cross-reactions in immunoassays. Only the compounds with both high CR and high CRP can cause intense cross-reactions in immunoassays.
Keywords: polycyclic aromatic hydrocarbons; immunoassay; enzyme-linked immunosorbent assay; cross-reactivity; quantitative structure-activity relationship; hapten polycyclic aromatic hydrocarbons; immunoassay; enzyme-linked immunosorbent assay; cross-reactivity; quantitative structure-activity relationship; hapten
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Zhang, Y.-F.; Zhang, L.; Gao, Z.-X.; Dai, S.-G. Investigating the Quantitative Structure-Activity Relationships for Antibody Recognition of Two Immunoassays for Polycyclic Aromatic Hydrocarbons by Multiple Regression Methods. Sensors 2012, 12, 9363-9374.

AMA Style

Zhang Y-F, Zhang L, Gao Z-X, Dai S-G. Investigating the Quantitative Structure-Activity Relationships for Antibody Recognition of Two Immunoassays for Polycyclic Aromatic Hydrocarbons by Multiple Regression Methods. Sensors. 2012; 12(7):9363-9374.

Chicago/Turabian Style

Zhang, Yan-Feng; Zhang, Li; Gao, Zhi-Xian; Dai, Shu-Gui. 2012. "Investigating the Quantitative Structure-Activity Relationships for Antibody Recognition of Two Immunoassays for Polycyclic Aromatic Hydrocarbons by Multiple Regression Methods." Sensors 12, no. 7: 9363-9374.



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