Here, our interest is in predicting solubility in general, and we focus particularly on predicting how the solubility of particular solutes is modulated by the solvent environment. Solubility in general is extremely important, both for theoretical reasons – it provides an important probe of the balance between solute-solute and solute-solvent interactions – and for more practical reasons, such as how to control the solubility of a given solute via modulation of its environment, as in process chemistry and separations. Here, we study how the change of solvent affects the solubility of a given compound. That is, we calculate relative solubilities. We use MD simulations to calculate relative solubility and compare our calculated values with experiment as well as with results from several other methods, SMD and UNIFAC, the latter of which is commonly used in chemical engineering design. We find that straightforward solubility calculations based on molecular simulations using a general small-molecule force field outperform SMD and UNIFAC both in terms of accuracy and coverage of the relevant chemical space.

An efficient method to predict modified separation of cohesive energy density model (MOSCED) parameters for nonelectrolyte solids using electronic structure calculations in SMD and SM8 continuum solvents is proposed and applied to acetanilide, acetaminophen, and phenacetin. The resulting parameters are ultimately used to predict the equilibrium solubility in a range of solvents over a range of temperatures. By combining MOSCED with SMD and SM8, we are able to leverage the strengths of both methods while eliminating shortcomings that would prevent their use alone for solvent selection in design processes involving nonelectrolyte solid solutes. Comparing to 77 non‐aqueous experimental solubilities of acetaminophen over the range 10–30°C, the proposed method has an average absolute error of 0.03 and 0.04 mol fracs for SMD and SM8 regressed parameters, respectively. Aqueous solubilities of acetaminophen over this temperature range are predicted with an average error of 0.030 and 0.0023 mol fracs, respectively. © 2016 American Institute of Chemical Engineers AIChE J, 63: 781–791, 2017

Background Although several hereditary cancer predisposition genes have been implicated in pancreatic ductal adenocarcinoma (PDAC) susceptibility, gene-specific risks are not well defined, and are potentially biased due to the design of previous studies. More precise and unbiased risk estimates can result in screening and prevention better tailored to genetic findings. Methods This is a retrospective analysis of 676,667 individuals, 2,445 of whom had a personal diagnosis of PDAC, who received multigene panel testing between 2013–2020 from a single laboratory. Clinical data were obtained from test requisition forms. Multivariable logistic regression models determined the increased risk of PDAC due to pathogenic variants (PVs) in various genes as adjusted odds ratios (ORs) with 95% confidence intervals (CIs). Multivariable odds ratios were adjusted for age, personal/family cancer history, and ancestry. Results Overall, 11.1% of patients with PDAC had a PV. Significantly elevated PDAC risk (two-sided P < .05) was observed for CDK2NA (p16INK4a) (OR 8.69, 95% CI 4.69–16.12), ATM (OR 3.44, 95% CI 2.58–4.60), MSH2 (OR 3.17, 95% CI 1.70–5.91), PALB2 (OR 3.09, 95% CI 2.02–4.74), BRCA2 (OR 2.55, 95% CI 1.99–3.27), and BRCA1 (OR 1.62, 95% CI 1.07–2.43). Conclusions This study provides PDAC risk estimates for 6 genes commonly included in multigene panel testing for hereditary cancer risk. These estimates are lower than those from previous studies, possibly due to adjustment for family history, and support current recommendations for germline testing in all PDAC patients, regardless of a personal or family history of cancer.

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In recent decades, the composition of classrooms in the U.S. has reflected larger numbers of children who use English as their second language (ESL), including children of professional families from Indian backgrounds. The purpose of this qualitative study was to identify the perspectives of Indian parents regarding their children’s early childhood education in the U.S. Semi-structured interviews were conducted with Indian parents of 6 children from a midwestern early-intervention preschool program. Each interview was coded by multiple researchers using line-by-line coding. Categories were developed, refined, expanded, and cross analyzed. Confirmability was achieved through triangulation, expert validation, respondent validation, and member checking. A discussion of findings is presented with recommendations designed to lay the foundation for a more productive relationship between early childhood education professionals and the parents of Indian children.