Biflanged metal stents versus plastic stents in the endoscopic ultrasound-guided drainage of walled-off necrosis: a randomized controlled trial.

OBJECTIVE: Endoscopic ultrasound(EUS) guided drainage of walled off necrosis(WON) with either plastic stents or metal stents is the mainstay of WON management. This is a single center randomized controlled study evaluating the efficacy of bi-flanged metal stent(BFMS) and plastic stents for WON drainage. DESIGN: Patients with symptomatic WON amenable for EUS guided drainage were randomized to either BFMS or plastic stents. Primary outcome was reintervention free clinical success at 4 weeks. Secondary outcomes were overall clinical success(complete resolution of symptoms and significant reduction in size of WON (<50% of original size and <5 cm largest diameter size at 4-week follow-up)), number of re-interventions, adverse events, hospital stay for first admission and medium term outcomes at 6 months (recurrence, disconnected pancreatic duct, chronic pancreatitis and new onset diabetes mellitus). RESULTS: 92 patients were randomized - 46 in each arm. The reintervention free clinical success was significantly higher in BFMS group(67.4% vs 43.5%; P: 0.021; ITT analysis). Overall clinical success at one month was similar in both groups. There were significantly lower number of reinterventions (median 0(IQR 0-1) vs 1(0-2) P:0.028)and hospital stay duration in BFMS group(7.04 ± 3.36 days vs 9.09 ± 5.53 days; P:0.035). There was no difference in procedure-related adverse events, mortality and medium-term outcomes. CONCLUSIONS: The BFMS provides higher reintervention free clinical success at 4 weeks with shorter hospital stay without increased risk of adverse events compared to plastic stents for EUS-guided drainage of WON. Medium term outcomes are however similar in both BFMS, and plastics stents.

Combined effect of Poynting-Robertson (P-R) drag, oblateness and radiation on the triangular points in the elliptic restricted three-body problem.

This study investigates the motion of a test particle around triangular equilibrium points in the elliptic restricted three-body problem (ER3BP) under the influence of the two oblate and radiating primaries having Poynting-Robertson (P-R) drag. It is observed that the position of triangular points of the problem is affected by oblateness, radiation pressure, eccentricity, semi-major axis and Poynting-Robertson (P-R) drag. The stability of these points is demonstrated analytically by the Routh-Hurwitz criterion. It is seen that they are unstable under the combined effect of involved parameters. The effect of these parameters on the position of triangular points is examined numerically using the binary systems, 61 Cygni and Archird. The results obtained by these binary systems can be used to broaden the scope of interest in astronomy, astrophysics, space science and celestial mechanics in general.

In silico soil degradation and ecotoxicity analysis of veterinary pharmaceuticals on terrestrial species: first report.

With the aim of persistence property analysis and ecotoxicological impact of veterinary pharmaceuticals on different terrestrial species, different classes of veterinary pharmaceuticals (n = 37) with soil degradation property (DT50) were gathered and subjected to QSAR and q-RASAR model development. The models were developed from 2D descriptors under organization for economic cooperation and development guidelines with the application of multiple linear regressions along with genetic algorithm. All developed QSAR and q-RASAR were statistically significant (Internal = R2adj: 0.721-0.861, Q2LOO: 0.609-0.757, and external = Q2Fn = 0.597-0.933, MAEext = 0.174-0.260). Further, the leverage approach of applicability domain assured the model's reliability. The veterinary pharmaceuticals with no experimental values were classified based on their persistence level. Further, the terrestrial toxicity analysis of persistent veterinary pharmaceuticals was done using toxicity prediction by computer assisted technology and in-house built quantitative structure toxicity relationship models to prioritize the toxic and persistent veterinary pharmaceuticals. This study will be helpful in estimation of persistence and toxicity of existing and upcoming veterinary pharmaceuticals.

Integrated predictive QSAR, Read Across, and q-RASAR analysis for diverse agrochemical phytotoxicity in oat and corn: A consensus-based approach for risk assessment and prioritization.

In the modern fast-paced lifestyle, time-efficient and nutritionally rich foods like corn and oat have gained popularity for their amino acids and antioxidant contents. The increasing demand for these cereals necessitates higher production which leads to dependency on agrochemicals, which can pose health risks through residual present in the plant products. To first report the phytotoxicity for corn and oat, our study employs QSAR, quantitative Read-Across and quantitative RASAR (q-RASAR). All developed QSAR and q-RASAR models were equally robust (R2 = 0.680-0.762, Q2Loo = 0.593-0.693, Q2F1 = 0.680-0.860) and find their superiority in either oat or corn model, respectively, based on MAE criteria. AD and PRI had been performed which confirm the reliability and predictability of the models. The mechanistic interpretation reveals that the symmetrical arrangement of electronegative atoms and polar groups directly influences the toxicity of compounds. The final phytotoxicity and prioritization are performed by the consensus approach which results into selection of 15 most toxic compounds for both species.

In silico Strategy: A Promising Implement in the Development of Multitarget Drugs against Neurodegenerative Diseases.

Multi-target drug development (MTDD) is the demand of the recent era, especially in the case of multi-factorial conditions such as cancer, depression, neurodegenerative diseases (NDs), etc. The MTDD approaches have many advantages; avoidance of drug-drug interactions, predictable pharmacokinetic profile, and less drug resistance. The wet lab practice in MTDD is very challenging for the researchers, and the chances of late-stage failure are obvious. Identification of an appropriate target (Target fishing) is another challenging task in the development of multi-target drugs. The in silico tools will be one of the promising tools in the MTDD for the NDs. Therefore the outlook of the review comprises a short description of NDs, target associated with different NDs, in silico studies so far done for MTDD for various NDs. The main thrust of this review is to explore the present and future aspects of in silico tools used in MTDD for different NDs in combating the challenge of drug development and the application of various in silico tools to solve the problem of target fishing.

1,3,4-Oxadiazole: An Emerging Scaffold to Inhibit the Thymidine Phosphorylase as an Anticancer Agent.

Thymidine phosphorylase (TP), also referred to as "platelet-derived endothelial cell growth factor" is crucial to the pyrimidine salvage pathway. TP reversibly transforms thymidine into thymine and 2-deoxy-D-ribose-1-phosphate (dRib-1-P), which further degraded to 2-Deoxy-D-ribose (2DDR), which has both angiogenic and chemotactic activity. In several types of human cancer such as breast and colorectal malignancies, TP is abundantly expressed in response to biological disturbances like hypoxia, acidosis, chemotherapy, and radiation therapy. TP overexpression is highly associated with angiogenic factors such as vascular endothelial growth factor (VEGF), interleukins (ILs), matrix metalloproteases (MMPs), etc., which accelerate tumorigenesis, invasion, metastasis, immune response evasion, and resistant to apoptosis. Hence, TP is recognized as a key target for the development of new anticancer drugs. Heterocycles are the primary structural element of most chemotherapeutics. Even 75% of nitrogen-containing heterocyclic compounds are contributing to the pharmaceutical world. To create the bioactive molecule, medicinal chemists are concentrating on nitrogen-containing heterocyclic compounds such as pyrrole, pyrrolidine, pyridine, imidazole, pyrimidines, pyrazole, indole, quinoline, oxadiazole, benzimidazole, etc. The Oxadiazole motif stands out among all of them due to its enormous significance in medicinal chemistry. The main thrust area of this review is to explore the synthesis, SAR, and the significant role of 1,3,4-oxadiazole derivatives as a TP inhibitor for their chemotherapeutic effects.

Technical performance and diagnostic yield of motorised spiral enteroscopy compared with single-balloon enteroscopy in suspected Crohn's disease: a randomised controlled, open-label study (the MOTOR-CD trial).

OBJECTIVE: Recent studies have shown that motorised spiral enteroscopy (MSE) enables deeper and total small bowel evaluation compared with single-balloon enteroscopy (SBE) in suspected Crohn's disease (CD) when analysed per procedure. However, no randomised controlled study has compared bidirectional MSE with bidirectional SBE in suspected CD. DESIGN: Patients with suspected CD requiring small bowel enteroscopy were randomly assigned to either SBE or MSE between May 2022 and September 2022 in a high volume tertiary centre. Bidirectional enteroscopy was done if intended lesion could not be reached on unidirectional study. Comparison was made with regard to technical success (ability to reach lesion), diagnostic yield, depth of maximal insertion (DMI), procedure time and total enteroscopy rates. Depth:time ratio was calculated to avoid confounding for the location of lesion. RESULTS: Among 125 suspected patients with CD (28% female, 18-65 years, median 41 years), 62 and 63 underwent MSE and SBE, respectively. The overall technical success (98.4 %: MSE, 90.5 %: SBE; p=0.11), diagnostic yield (95.2%: MSE; 87.3%: SBE, p=0.2) and procedure time were not significantly different. However, MSE appeared to have higher technical success (96.8% vs 80.7%, p=0.08) in deeper small bowel (distal jejunum/proximal ileum) with higher DMI, higher depth:time ratio and total enteroscopy rates when attempted (77.8% vs 11.1%, p=0.0007). Both the modalities were safe although minor adverse events were more common with MSE. CONCLUSION: MSE and SBE have comparable technical success and diagnostic yield for small bowel evaluation in suspected CD. MSE scores over SBE with regard to deeper small bowel evaluation with complete small bowel coverage and higher depth of insertion in a shorter time. TRIAL REGISTRATION NUMBER: NCT05363930.

The collinear equilibrium points in the elliptic restricted synchronous three-body problem under an oblate primary and a dipole secondary.

The study investigates the collinear positions and stability in the elliptic restricted synchronous three-body problem under an oblate primary and a dipole secondary for Luhman 16 and HD188753 systems. Our study has established four collinear equilibrium points ( L 1 , 2 , 3 , 6 ) which are greatly affected by the parameters under review. The collinear position L 1 move away and closer as the parameters increase and decrease respectively. For the collinear positions L 2 a n d L 3 , we witnessed a uniform space movement away from the origin in the negative direction while L 6 seems to be moving closer to the origin from the negative part of the origin. We observed changes in the movements of the collinear positions ( L 1 , 2 , 3 , 6 ) as a result of the half distance between the mass dipoles and the oblateness of the primary for the problem under review. The movements away and closer to the origin from collinear positions do not change the status of the collinear points as they remain unstable and unchanged. It is also found that as the half distance between mass dipoles and oblateness of the primary increase, the region of stability of the collinear positions decreases for the aforementioned binary systems. The collinear equilibrium point ( L 3 ) is stable for the characteristic roots ( λ 1,2 ) for Luhman 16 system. This is evidenced by at least one characteristic root, a positive real part and a complex root. The stability of collinear points in most cases are unstable for the stated binary systems in Lyapunov.

Albedo effects in the ER3BP with an oblate primary, a triaxial secondary and a potential due to belt.

We have examined the effects of Albedo in the Elliptic Restricted Three-Body Problem (ER3BP) with an oblate primary, a triaxial secondary, and potential due to belt for the Earth-Moon system. We have found that as the perturbed parameters increases, the possible boundary regions of the primary come closer to one other, allowing particles to travel from one region to the next freely and possibly merge the permissible regions. Our study has revealed that the formation of triangular libration points depends on the Albedo effects, semi-major axis, the Eccentricity of the orbits, triaxiality, and the potential due to the belt. As the parameters mentioned above increase, the triangular positions [Formula: see text] and [Formula: see text] move towards the center of origin in cases 1, 2, 3, and 4 and away from the center of the origin in cases 5, 6, and 7. Considering the range of a stable and unstable libration point for the problem under study given as [Formula: see text] for stable libration points and [Formula: see text] for unstable libration points, our study has established that the triangular libration points are respectively stable and unstable for cases 1, 2, and 6 and cases 3, 4, 5, and 7. Our study has also revealed that each set of values has at least one characteristic complex root with a positive real part. Hence, the triangular libration points for the Earth-Moon system are unstable in the sense of Lyapunov. The Earth-Moon system's Poincare Surface of Section (PSS) has demonstrated that a slight change in the initial conditions, the semi-major axis, and the Eccentricity of the orbits have affected the system's behavior dramatically. Further, it is seen that a chaotic dynamical behavior of the system results into either regular or irregular orbits.

Discovery of novel VEGFR2-TK inhibitors by phthalimide pharmacophore based virtual screening, molecular docking, MD simulation and DFT.

Currently, numerous potent chemotherapeutic agents are available in the market but most of them show poor pharmacokinetics, lethal effects and drug resistance during their enduring use. The increased cancer cases, deaths and need of better treatment stimulates us to give newer lifesaving anticancer drugs. The phthalimide derivatives are structurally diverse and exert potential anticancer activity. In this regard, the 3D QSAR Pharmacophore model was developed and validated using fifty-eight phthalimide derivatives. The validation parameters corroborated the reliability and statistical robustness of CEASER Hypo 1. Three databases-NCI Open, Drug Bank, and Asinex were submitted to ADMET and drug-like filtering; 117893 drug-like compounds were mapped on CEASER Hypo 1; and 362 hits with IC50 <1 µM were discovered. These hits were docked on VEGFR2-TK, and in the form of results fifteen hits exhibited greater affinity than sorafenib. The top lead ASN 03206926 was subjected for MD simulation (100 ns) and RMSD, Rg, RMSF, number of hydrogen bonds, and SASA verified that the complex was stable, rigid and highly compact. Results demonstrated GLU885, PHE918, CYS919, LYS920, HIS1026, CYS1045, ASP1046 are the essential residues for favourable interactions. The binding free energy calculations support the affinity and stability revealed by docking and MD simulation. The DFT calculations, negative binding energy and lower HOMO-LUMO band gap revealed that the process is spontaneous and ASN 03206926 is very reactive. Following extensive analysis we suggest that the ASN 03206926 might be employed as a new VEGFR2-TK inhibitor for the treatment of breast and VEGFR2-TK associated cancers.Communicated by Ramaswamy H. Sarma.

Aquatic toxicity prediction of diverse pesticides on two algal species using QSTR modeling approach.

With the aim of identification of toxic nature of the diverse pesticides on the aquatic compartment, a large dataset of pesticides (n = 325) with experimental toxicity data on two algal test species (Pseudokirchneriella subcapitata (PS) (synonym: Raphidocelis subcapitata, Selenastrum capricornutum) and Scenedemus subspicatus (SS)) was gathered and subjected to quantitative structure toxicity relationship (QSTR) analysis to predict aquatic toxicity of pesticides. The QSTR models were developed by multiple linear regressions (MLRs), and the genetic algorithm (GA) was used for the variable selection. The developed GA-MLR models were statistically robust enough internally (Q2LOO = 0.620-0.663) and externally (Q2Fn = 0.693-0.868, CCCext = 0.843-0.877). The leverage approach of applicability domain (AD) and prediction reliability indicator assured the reliability of the developed models. The mechanistic interpretation highlighted that the presence of SO2, F and aromatic rings influenced the toxicity of pesticides towards PS species while the presence of alkyl, alkyl halide, aromatic rings and carbonyl was responsible for the toxicity of pesticides towards SS species. Additionally, we have reported the application of developed models to pesticides without experimental value and the cumulative toxicity of pesticides on the aquatic environment by using principal component analysis (PCA). The reliable prediction and prioritization of toxic compounds from the developed models will be useful in the aquatic toxicity assessment of pesticides.

Pharmacophore based virtual screening of cholinesterase inhibitors: search of new potential drug candidates as antialzheimer agents.

Alzheimer's disease (AD) is a distinctive medical condition characterized by loss of memory, orientation, and cognitive impairments, which is an exceptionally universal form of neurodegenerative disease. The statistical data suggested that it is the 3rd major cause of death in older persons. Butyrylcholinesterase (BChE) and acetylcholinesterase (AChE) inhibitors play a vital role in the treatment of AD. Coumarins, natural derivatives, are reported as cholinesterase inhibitors and emerges as a promising scaffold for design of ligands targeting enzymes and pathological alterations related to AD. In this regard, the 3D QSAR pharmacophore models were developed for coumarin scaffold containing BChE and AChE inhibitors. Several 3D QSAR pharmacophore models were developed with FAST, BEST, and CEASER methods, and finally, statistically robust models (based on correlation coefficient, cost value, and RMSE value) were selected for further analysis for both targets. The important features ((HBA 1, HBA 2, HY, RA (BChE) HBA 1, HBA 2, HY, PI, (AChE)) were identified for good inhibitory activity of coumarin derivatives. Finally, the selected models were applied to various database compounds to find potential BChE and AChE inhibitors, and we found 13 for BChE and 1 potent compound for AChE with an estimated activity of IC50 < 10 µM. Further, the Lipinski filters, and ADMET analysis supports the selected compounds to become a drug candidate. These selected BChE and AChE inhibitors can be used in the treatment of AD. Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-022-00133-1.

Out-of-plane equilibria in the perturbed photogravitational restricted three-body problem with Poynting-Robertson (P-R) drag.

We consider the primaries of the circular restricted three-body problem (CR3BP) to be luminous and study the effects of small perturbations in the Coriolis and centrifugal forces together with Poynting-Robertson (P-R) drag from both primaries on the motion of an infinitesimal body near the out-of-plane equilibrium points (OEPs). It is found that these points appear in pairs and, depending on the values of the parameters of the system, their number may be zero, two, L 6,7 or four, L 6,7,8,9. It is observed that the positions of these points depend on all the system parameters except small perturbation in the Coriolis force. This has been shown for binary systems RW-Monocerotis and Krüger-60. The linear stability of the out-of-plane equilibria is also studied and it is found that stability of some of these points significantly depends on the perturbing forces. Specifically, the motion of the infinitesimal body around the equilibria is conditionally stable only at points L 6 and L 7 in the absence of P-R drag effect in both binary systems. However, all the equilibria are unstable in the presence of the P-R drag effect. We may conclude therefore, that P-R effect destroys stability of the out-of-plane equilibria.

In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study.

DESIGN: of selective drug candidates for highly structural similar targets is a challenging task for researchers. The main objective of this study was to explore the selectivity modeling of pyridine and pyrimidine scaffold towards the highly homologous targets CYP11B1 and CYP11B2 enzymes by in silico (Molecular docking and QSAR) approaches. In this regard, a big dataset (n = 228) of CYP11B1 and CYP11B2 inhibitors were gathered and classified based on heterocyclic ring and the exhaustive analysis was carried out for pyridine and pyrimidinescaffolds. The LibDock algorithm was used to explore the binding pattern, screening, and identify the structural feature responsible for the selectivity of the ligands towards the studied targets. Finally, QSAR analysis was done to explore the correlation between various binding parameters and structural features responsible for the inhibitory activity and selectivity of the ligands in a quantitative way. The docking and QSAR analysis clearly revealed and distinguished the importance of structural features, functional groups attached for CYP11B2 and CYP11B1 selectivity for pyridine and pyrimidine analogs. Additionally, the docking analysis highlighted the differentiating amino acids residues for selectivity for ligands for each of the enzymes. The results obtained from this research work will be helpful in designing the selective CYP11B1/CYP11B2 inhibitors.

EUS versus MRCP to perform ERCP in patients with intermediate likelihood of choledocholithiasis: a randomised controlled trial.

OBJECTIVE: In patients with an intermediate likelihood of choledocholithiasis, European Society of Gastrointestinal Endoscopy (ESGE) guidelines recommend endoscopic ultrasound (EUS) or magnetic resonance cholangiopancreatography (MRCP) to diagnose choledocholithiasis to make the indication for endoscopic retrograde cholangiopancreatography (ERCP) treatment; there is no randomised control trial to compare both in this setting. DESIGN: Patients with suspected choledocholithiasis satisfying ESGE guideline's intermediate likelihood were screened for this single-centre randomised controlled trial between November 2019 and May 2020. The enrolled patients were randomised to either EUS or MRCP. ERCP was performed in stone positive cases or if clinical suspicion persisted during follow-up. Negative cases underwent a further 6-month clinical follow-up. Main outcome was accuracy (sensitivity/specificity) of both tests to diagnose choledocholithiasis, with ERCP or follow-up as a gold standard. RESULTS: Of 266 patients, 224 patients (mean age: 46.77±14.57 years; 50.9 % female) were enrolled; overall prevalence of choledocholithiasis was 49.6%, with a higher frequency in the MRCP group (63/112 vs 46/112 for EUS). Both sensitivity of EUS and MRCP were similarly high (92%-98%), without significant differences between the two groups. The negative predictive value and likelihood ratio + were significantly higher in EUS arm (p<0.05). The percentage of ERCPs either incorrectly halted back (false negatives: EUS: 2 vs MRCP: 5) or performed unnecessarily (false positives: EUS: 1 vs MRCP: 2) was low in both groups. CONCLUSION: The performance parameters of both EUS and MRCP are comparable for detecting choledocholithiasis in the intermediate-risk group of choledocholithiasis and the choice of a test should be based on local expertise, availability of resources and patient preference. TRIAL REGISTRATION NUMBER: NCT04173624.

Effects of perturbations on the stability of equilibrium points in the CR3BP with luminous and heterogeneous spheroid primaries.

This paper studies the position and stability of equilibrium points in the circular restricted three-body problem under the influence of small perturbations in the Coriolis and centrifugal forces when the primaries are radiating and heterogeneous oblate spheroids. It is seen that there exist five libration points as in the classical restricted three-body problem, three collinear [Formula: see text] and two triangular [Formula: see text]. It is also seen that the triangular points are no longer to form equilateral triangles with the primaries rather they form simple triangles with line joining the primaries. It is further observed that despite all perturbations the collinear points remain unstable while the triangular points are stable for [Formula: see text] and unstable for [Formula: see text], where [Formula: see text] is the critical mass ratio depending upon aforementioned parameters. It is marked that small perturbation in the Coriolis force, radiation and heterogeneous oblateness of the both primaries have destabilizing tendencies. Their numerical examination is also performed.

On the restricted three-body model of the dynamical behaviour of masses of C 70 fullerenes at the nanoscale.

The present study investigates the positions and stability of C 70 fullerenes. Numerically, the positions and stability have been computed C 70 fullerene at the nanoscale to show the effects of the parameters involved with the help of software MATHEMATICA. The total molecular energy evidenced refers to the total pairwise molecular interactions between two C 70 fullerenes, which is an approximation of a continuous approach. The attractive Vand der Waals forces between only molecules provide the centripetal forces between three fullerenes. The total pairwise molecular interactions between two C 70 fullerenes, which is an approximation of a continuous approach, is termed the total molecular energy evidenced. The attractive Vand der Waals forces between single molecules create the centripetal forces between three fullerenes. We have predicted the collective potential function, mutual force and angular velocity. The stationary points are collinearly lying on the ξ - a x i s which are symmetric about the η - a x i s as the molecules of the carbon atoms in the nucleus are evenly distributed. There is at least one complex root with the positive real part for each set of values, it has been discovered. The stationary points are thus unstable in the Lyapunov sense.

Equilibria, stability and chaos in photogravitational Bi-Circular restricted four-body problem.

A model to investigate the influence of gravitational force and radiation pressure on interstellar dust found within the vicinities of certain stellar systems is presented in this study with the inclusion of potential due to the belt. Semi-analytic approach is adopted to examine the dynamical behaviour of the motion of a test particle in the neighbourhood of the radiating stars, namely, Wolf 630, Formalhaut, Omicron Eradani and 36 Ophiuchi respectively. The Libration points were found dependent on the mass ratios of the systems and the radiation pressure exerted by the star(s) and the motion of the dust particle around them is linearly unstable. In each of the four case studies, two Lyapunov Characteristic Exponents were seen positive which validate the chaotic nature of the system, also the Poincare Surface Section revealed the sensitivity of the dynamical system to change in initial conditions. Several scientific questions of great importance in astrophysics and astronomy; such as the motions of interstellar clouds, proto-nebulae, planetary rings and micrometeorites can be answered by engaging this model.

Collinear libration points in the elliptic restricted three body problem (ER3BP) under radiating and triaxial primaries with gravitational potential from the belt.

This paper examines the effects of radiation pressure and triaxiality of two stars (primaries) surrounded by a belt (circumbinary disc) on the positions and stability of a third body of an infinitesimal mass in the neighbourhood of collinear libration points in the framework of elliptic restricted three body problem (ER3BP).We have found the solutions to the location of collinear points L i ( i = 1,2,3).We have investigated these collinear points numerically and graphically using radiating binary system (FL virginis and Procyon).The positions and stability of these points are found to be affected by triaxiality, radiation and the gravitational potential from the belt. The collinear libration points are found to be unstable.

In silico local QSAR modeling of bioconcentration factor of organophosphate pesticides.

The persistent and accumulative nature of the pesticide of indiscriminate use emerged as ecotoxicological hazards. The bioconcentration factor (BCF) is one of the key elements for environmental assessments of the aquatic compartment. Limitations of prediction accuracy of global model facilitate the use of local predictive models in toxicity modeling of emerging compounds. The BCF data of diverse organophosphate (n = 55) was collected from the Pesticide Properties Database and used as a model data set in the present study to explore physicochemical properties and structural alert concerning BCF. The structures were downloaded from Pubchem, ChemSpider database. Two splitting techniques (biological sorting and structure-based) were used to divide the whole dataset into training and test set compounds. The QSAR study was carried out with two-dimensional descriptors (2D) calculated from PaDEL by applying genetic algorithm (GA) as chemometric tools using QSARINS software. The models were statistically robust enough both internally as well as externally (Q2: 0.709-0.722, Q2 Ext: 0.717-0.903, CCC: 0.857-0.880). Overall molecular mass, presence of fused, and heterocyclic ring with electron-withdrawing groups affect the BCF value. The developed models reflected extended applicability domain (AD) and reliable predictions than the reported models for the studied chemical class. Finally, predictions of unknown organophosphate pesticides and the toxic nature of unknown organophosphate pesticides were commented on. These findings may be useful for the scientific community in prioritizing high potential pesticides of organophosphate class.